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- ACD/Labs01251116572D
- 38 41 0 0 1 0 0 0 0 0 2 V2000
- 2.3358 -5.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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- M ZZE 1 31 23
- M END
- > <ID>
- 4727
- > <Formula>
- C25H28O13
- > <FW>
- 536.4820
- > <PUBCHEM_SUBSTANCE_URL>
- http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=85296601
- > <LIPID_MAPS_CMPD_URL>
- http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112938
- > <LM_ID>
- LMPK12112938
- > <COMMON_NAME>
- Galactobuxin
- > <CATEGORY>
- Polyketides [PK]
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- Flavonoids [PK12]
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- 536.152934
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- 85296601
- > <INCHI_KEY>
- RHTMFBCTQXIHQT-WCILLVARSA-N
- > <SUB_CLASS>
- Flavones and Flavonols [PK1211]
- > <METABOLOMICS_ID>
- FL5FECGS0034
- $$$$
- ACD/Labs01251116572D
- 53 58 0 0 1 0 0 0 0 0 3 V2000
- 5.0767 -2.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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- M CHG 1 10 1
- M ZZE 3 28 23 36 23 48 23
- M END
- > <ID>
- 107
- > <Formula>
- C33H41O20
- > <FW>
- 757.6661
- > <PUBCHEM_SUBSTANCE_URL>
- http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=85292032
- > <LIPID_MAPS_CMPD_URL>
- http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12010026
- > <LM_ID>
- LMPK12010026
- > <COMMON_NAME>
- Rubrobrassicin
- > <CATEGORY>
- Polyketides [PK]
- > <MAIN_CLASS>
- Flavonoids [PK12]
- > <EXACT_MASS>
- 757.21903
- > <PUBCHEM_SID>
- 85292032
- > <INCHI_KEY>
- XPMFXZDODDEKIK-UOVHCIAHSA-O
- > <SUB_CLASS>
- Anthocyanidins [PK1201]
- > <METABOLOMICS_ID>
- FL7AAAGL0012
- $$$$
- ACD/Labs01251116352D
- 58 60 0 0 1 0 0 0 0 0 2 V2000
- 16.1082 -3.0942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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- M ZZE 1 55 23
- M END
- > <ID>
- 3205
- > <Formula>
- C27H46N7O17P3S
- > <FW>
- 865.6771
- > <PUBCHEM_SUBSTANCE_URL>
- http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=4266213
- > <LIPID_MAPS_CMPD_URL>
- http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA07050001
- > <LM_ID>
- LMFA07050001
- > <SYSTEMATIC_NAME>
- R-hexanoyl CoA
- > <CATEGORY>
- Fatty Acyls [FA]
- > <MAIN_CLASS>
- Fatty esters [FA07]
- > <EXACT_MASS>
- 865.188267
- > <PUBCHEM_SID>
- 4266213
- > <INCHI_KEY>
- OEXFMSFODMQEPE-VIIGDLKUSA-N
- > <KEGG_ID>
- C05270
- > <SUB_CLASS>
- Fatty acyl CoAs [FA0705]
- $$$$
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