Jivlain

Untitled

Jul 27th, 2012
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  1.  
  2. ACD/Labs01251116572D
  3.  
  4. 38 41 0 0 1 0 0 0 0 0 2 V2000
  5. 2.3358 -5.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6. 2.3191 -6.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7. 3.4870 -7.6247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  8. 4.6549 -6.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  9. 4.6549 -5.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  10. 3.5037 -4.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  11. 5.8228 -7.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  12. 6.9907 -6.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  13. 6.9907 -5.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  14. 5.8228 -4.9552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  15. 5.8228 -8.9928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  16. 8.1586 -4.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  17. 9.3599 -5.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  18. 10.5445 -4.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  19. 10.5445 -3.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  20. 9.3599 -2.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  21. 8.1753 -3.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  22. 3.4870 -8.9761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  23. 13.8646 -1.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  24. 12.7301 -2.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  25. 14.1483 -1.9687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  26. 15.1827 -2.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  27. 16.4173 -1.8853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  28. 14.8824 -1.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  29. 12.6467 -0.9677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  30. 15.6498 -1.1679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  31. 16.5842 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  32. 12.3630 -2.5527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  33. 9.3599 -1.5516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  34. 8.1586 -7.6581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  35. 1.1679 -4.9385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  36. 1.1512 -7.6247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  37. 15.6498 -3.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  38. 0.0667 -5.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  39. 0.0000 -6.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  40. 9.2097 -7.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  41. 10.3442 -0.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  42. 16.6843 -3.0032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  43. 1 2 1 0 0 0 0
  44. 1 6 2 0 0 0 0
  45. 1 31 1 0 0 0 0
  46. 2 3 2 0 0 0 0
  47. 2 32 1 0 0 0 0
  48. 3 4 1 0 0 0 0
  49. 3 18 1 0 0 0 0
  50. 4 5 2 0 0 0 0
  51. 4 7 1 0 0 0 0
  52. 5 6 1 0 0 0 0
  53. 5 10 1 0 0 0 0
  54. 7 8 1 0 0 0 0
  55. 7 11 2 0 0 0 0
  56. 8 9 2 0 0 0 0
  57. 8 30 1 0 0 0 0
  58. 9 10 1 0 0 0 0
  59. 9 12 1 0 0 0 0
  60. 12 13 2 0 0 0 0
  61. 12 17 1 0 0 0 0
  62. 13 14 1 0 0 0 0
  63. 14 15 2 0 0 0 0
  64. 15 16 1 0 0 0 0
  65. 15 28 1 0 0 0 0
  66. 16 17 2 0 0 0 0
  67. 16 29 1 0 0 0 0
  68. 19 20 1 0 0 0 0
  69. 19 24 1 0 0 0 0
  70. 19 25 1 0 0 0 0
  71. 20 21 1 1 0 0 0
  72. 20 28 1 0 0 0 0
  73. 21 22 1 1 0 0 0
  74. 23 22 1 1 0 0 0
  75. 22 33 1 0 0 0 0
  76. 23 24 1 0 0 0 0
  77. 23 27 1 0 0 0 0
  78. 24 26 1 0 0 0 0
  79. 29 37 1 0 0 0 0
  80. 30 36 1 0 0 0 0
  81. 31 34 1 0 0 0 0
  82. 32 35 1 0 0 0 0
  83. 33 38 1 0 0 0 0
  84. M ZZE 1 31 23
  85. M END
  86. > <ID>
  87. 4727
  88.  
  89. > <Formula>
  90. C25H28O13
  91.  
  92. > <FW>
  93. 536.4820
  94.  
  95. > <PUBCHEM_SUBSTANCE_URL>
  96. http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=85296601
  97.  
  98. > <LIPID_MAPS_CMPD_URL>
  99. http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112938
  100.  
  101. > <LM_ID>
  102. LMPK12112938
  103.  
  104. > <COMMON_NAME>
  105. Galactobuxin
  106.  
  107. > <CATEGORY>
  108. Polyketides [PK]
  109.  
  110. > <MAIN_CLASS>
  111. Flavonoids [PK12]
  112.  
  113. > <EXACT_MASS>
  114. 536.152934
  115.  
  116. > <PUBCHEM_SID>
  117. 85296601
  118.  
  119. > <INCHI_KEY>
  120. RHTMFBCTQXIHQT-WCILLVARSA-N
  121.  
  122. > <SUB_CLASS>
  123. Flavones and Flavonols [PK1211]
  124.  
  125. > <METABOLOMICS_ID>
  126. FL5FECGS0034
  127.  
  128. $$$$
  129.  
  130. ACD/Labs01251116572D
  131.  
  132. 53 58 0 0 1 0 0 0 0 0 3 V2000
  133. 5.0767 -2.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  134. 5.0767 -4.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  135. 6.2425 -4.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  136. 7.3894 -4.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  137. 7.3894 -2.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  138. 6.2425 -2.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  139. 8.5364 -4.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  140. 9.7022 -4.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  141. 9.7022 -2.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  142. 8.5364 -2.0495 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
  143. 10.8491 -2.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  144. 12.0149 -2.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  145. 13.1994 -2.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  146. 13.1994 -0.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  147. 12.0149 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  148. 10.8491 -0.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  149. 14.3652 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  150. 3.9297 -2.0495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  151. 6.2425 -6.0356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  152. 10.8867 -4.9263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  153. 1.1470 -6.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  154. 2.2187 -7.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  155. 3.7605 -7.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  156. 5.2459 -7.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  157. 4.1742 -6.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  158. 2.8204 -6.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  159. 0.0000 -7.0886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  160. 0.5641 -7.9159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  161. 5.0391 -7.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  162. 10.6987 -8.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  163. 11.6952 -9.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  164. 11.3756 -8.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  165. 11.6952 -7.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  166. 10.6987 -6.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  167. 10.9995 -7.5587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  168. 11.3756 -10.4166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  169. 12.4097 -8.2355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  170. 12.0525 -5.9980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  171. 14.3652 -6.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  172. 14.6096 -7.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  173. 16.0198 -7.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  174. 17.1856 -8.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  175. 16.9412 -7.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  176. 15.5310 -7.0322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  177. 13.7447 -7.0134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  178. 18.3326 -8.5552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  179. 15.9070 -9.0629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  180. 10.0970 -9.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  181. 2.3315 -5.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  182. 17.8437 -7.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  183. 18.8026 -7.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  184. 10.0970 -10.2850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  185. 1.5606 -5.7536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  186. 1 2 1 0 0 0 0
  187. 1 6 2 0 0 0 0
  188. 1 18 1 0 0 0 0
  189. 2 3 2 0 0 0 0
  190. 3 4 1 0 0 0 0
  191. 3 19 1 0 0 0 0
  192. 4 5 2 0 0 0 0
  193. 4 7 1 0 0 0 0
  194. 5 6 1 0 0 0 0
  195. 5 10 1 0 0 0 0
  196. 7 8 2 0 0 0 0
  197. 8 9 1 0 0 0 0
  198. 8 20 1 0 0 0 0
  199. 9 10 2 0 0 0 0
  200. 9 11 1 0 0 0 0
  201. 11 12 2 0 0 0 0
  202. 11 16 1 0 0 0 0
  203. 12 13 1 0 0 0 0
  204. 13 14 2 0 0 0 0
  205. 14 15 1 0 0 0 0
  206. 14 17 1 0 0 0 0
  207. 15 16 2 0 0 0 0
  208. 19 24 1 0 0 0 0
  209. 20 34 1 0 0 0 0
  210. 21 22 1 1 0 0 0
  211. 21 26 1 0 0 0 0
  212. 21 27 1 0 0 0 0
  213. 22 23 1 1 0 0 0
  214. 22 28 1 0 0 0 0
  215. 24 23 1 1 0 0 0
  216. 23 29 1 0 0 0 0
  217. 24 25 1 0 0 0 0
  218. 25 26 1 0 0 0 0
  219. 26 49 1 0 0 0 0
  220. 31 30 1 1 0 0 0
  221. 30 35 1 1 0 0 0
  222. 30 48 1 0 0 0 0
  223. 31 32 1 0 0 0 0
  224. 31 36 1 0 0 0 0
  225. 32 33 1 0 0 0 0
  226. 32 37 1 0 0 0 0
  227. 33 34 1 0 0 0 0
  228. 33 38 1 0 0 0 0
  229. 34 35 1 1 0 0 0
  230. 38 39 1 0 0 0 0
  231. 39 40 1 1 0 0 0
  232. 39 44 1 0 0 0 0
  233. 40 41 1 1 0 0 0
  234. 40 45 1 0 0 0 0
  235. 42 41 1 1 0 0 0
  236. 41 47 1 0 0 0 0
  237. 42 43 1 0 0 0 0
  238. 42 46 1 0 0 0 0
  239. 43 44 1 0 0 0 0
  240. 43 50 1 0 0 0 0
  241. 48 52 1 0 0 0 0
  242. 49 53 1 0 0 0 0
  243. 50 51 1 0 0 0 0
  244. M CHG 1 10 1
  245. M ZZE 3 28 23 36 23 48 23
  246. M END
  247. > <ID>
  248. 107
  249.  
  250. > <Formula>
  251. C33H41O20
  252.  
  253. > <FW>
  254. 757.6661
  255.  
  256. > <PUBCHEM_SUBSTANCE_URL>
  257. http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=85292032
  258.  
  259. > <LIPID_MAPS_CMPD_URL>
  260. http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12010026
  261.  
  262. > <LM_ID>
  263. LMPK12010026
  264.  
  265. > <COMMON_NAME>
  266. Rubrobrassicin
  267.  
  268. > <CATEGORY>
  269. Polyketides [PK]
  270.  
  271. > <MAIN_CLASS>
  272. Flavonoids [PK12]
  273.  
  274. > <EXACT_MASS>
  275. 757.21903
  276.  
  277. > <PUBCHEM_SID>
  278. 85292032
  279.  
  280. > <INCHI_KEY>
  281. XPMFXZDODDEKIK-UOVHCIAHSA-O
  282.  
  283. > <SUB_CLASS>
  284. Anthocyanidins [PK1201]
  285.  
  286. > <METABOLOMICS_ID>
  287. FL7AAAGL0012
  288.  
  289. $$$$
  290.  
  291. ACD/Labs01251116352D
  292.  
  293. 58 60 0 0 1 0 0 0 0 0 2 V2000
  294. 16.1082 -3.0942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  295. 17.3822 -3.0942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  296. 18.5047 -5.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  297. 17.2306 -5.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  298. 5.5514 -2.9122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  299. 1.1224 -4.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  300. 2.2145 -4.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  301. 3.3369 -4.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  302. 4.4290 -4.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  303. 5.5514 -4.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  304. 10.0714 -2.9122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  305. 14.5307 -2.9425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  306. 6.6435 -4.8233 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  307. 7.7962 -4.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  308. 8.9490 -4.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  309. 10.0714 -4.1863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  310. 11.1635 -6.0974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  311. 11.1635 -4.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  312. 12.2859 -4.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  313. 13.4386 -4.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  314. 14.5307 -4.2166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  315. 15.6531 -6.1278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  316. 15.6531 -4.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  317. 16.7452 -4.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  318. 17.8676 -4.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  319. 18.9597 -4.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  320. 25.2391 -4.8537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  321. 23.9347 -4.3380 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
  322. 23.9347 -3.0336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  323. 21.3865 -3.0032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  324. 20.1124 -4.8537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  325. 22.6910 -4.8537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  326. 21.3865 -4.2773 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
  327. 27.0289 -4.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  328. 27.0289 -6.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  329. 29.5771 -6.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  330. 29.5771 -1.5168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  331. 30.3355 -2.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  332. 29.5771 -3.6099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  333. 27.2716 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  334. 27.2716 -1.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  335. 28.3637 -1.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  336. 28.3637 -3.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  337. 27.2716 -3.8526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  338. 26.1492 -3.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  339. 26.1492 -1.9111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  340. 0.0000 -4.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  341. 27.4536 -7.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  342. 29.1524 -7.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  343. 28.2120 -5.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  344. 29.1524 -8.2513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  345. 27.4536 -8.2816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  346. 26.0885 -7.4929 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
  347. 20.7192 -5.4301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  348. 23.2977 -5.4907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  349. 26.0885 -6.3705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  350. 25.3908 -8.7063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  351. 24.7841 -8.0086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  352. 24 1 1 1 0 0 0
  353. 24 2 1 6 0 0 0
  354. 3 25 1 0 0 0 0
  355. 4 25 1 0 0 0 0
  356. 5 10 2 0 0 0 0
  357. 6 7 1 0 0 0 0
  358. 6 47 1 0 0 0 0
  359. 7 8 1 0 0 0 0
  360. 8 9 1 0 0 0 0
  361. 9 10 1 0 0 0 0
  362. 10 13 1 0 0 0 0
  363. 11 16 1 0 0 0 0
  364. 12 21 1 0 0 0 0
  365. 13 14 1 0 0 0 0
  366. 14 15 1 0 0 0 0
  367. 15 16 1 0 0 0 0
  368. 16 18 1 0 0 0 0
  369. 17 18 2 0 0 0 0
  370. 18 19 1 0 0 0 0
  371. 19 20 1 0 0 0 0
  372. 20 21 1 0 0 0 0
  373. 21 23 1 0 0 0 0
  374. 22 23 2 0 0 0 0
  375. 23 24 1 0 0 0 0
  376. 24 25 1 0 0 0 0
  377. 25 26 1 0 0 0 0
  378. 26 31 1 0 0 0 0
  379. 27 34 1 0 0 0 0
  380. 27 28 1 0 0 0 0
  381. 28 32 1 0 0 0 0
  382. 28 29 2 0 0 0 0
  383. 28 55 1 0 0 0 0
  384. 30 33 2 0 0 0 0
  385. 31 33 1 0 0 0 0
  386. 32 33 1 0 0 0 0
  387. 33 54 1 0 0 0 0
  388. 34 35 1 0 0 0 0
  389. 35 50 1 0 0 0 0
  390. 35 48 1 1 0 0 0
  391. 36 39 1 0 0 0 0
  392. 36 50 1 0 0 0 0
  393. 36 49 1 1 0 0 0
  394. 37 38 2 0 0 0 0
  395. 37 42 1 0 0 0 0
  396. 38 39 1 0 0 0 0
  397. 39 43 1 0 0 0 0
  398. 40 41 1 0 0 0 0
  399. 41 42 1 0 0 0 0
  400. 41 46 2 0 0 0 0
  401. 42 43 2 0 0 0 0
  402. 43 44 1 0 0 0 0
  403. 44 45 2 0 0 0 0
  404. 45 46 1 0 0 0 0
  405. 48 52 1 0 0 0 0
  406. 48 49 1 1 0 0 0
  407. 49 51 1 0 0 0 0
  408. 52 53 1 0 0 0 0
  409. 53 56 2 0 0 0 0
  410. 53 57 1 0 0 0 0
  411. 53 58 1 0 0 0 0
  412. M ZZE 1 55 23
  413. M END
  414. > <ID>
  415. 3205
  416.  
  417. > <Formula>
  418. C27H46N7O17P3S
  419.  
  420. > <FW>
  421. 865.6771
  422.  
  423. > <PUBCHEM_SUBSTANCE_URL>
  424. http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=4266213
  425.  
  426. > <LIPID_MAPS_CMPD_URL>
  427. http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA07050001
  428.  
  429. > <LM_ID>
  430. LMFA07050001
  431.  
  432. > <SYSTEMATIC_NAME>
  433. R-hexanoyl CoA
  434.  
  435. > <CATEGORY>
  436. Fatty Acyls [FA]
  437.  
  438. > <MAIN_CLASS>
  439. Fatty esters [FA07]
  440.  
  441. > <EXACT_MASS>
  442. 865.188267
  443.  
  444. > <PUBCHEM_SID>
  445. 4266213
  446.  
  447. > <INCHI_KEY>
  448. OEXFMSFODMQEPE-VIIGDLKUSA-N
  449.  
  450. > <KEGG_ID>
  451. C05270
  452.  
  453. > <SUB_CLASS>
  454. Fatty acyl CoAs [FA0705]
  455.  
  456. $$$$
RAW Paste Data