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monacolin J carboxylate

PropertiesImage
MNX_IDMNXM145769 Image of MNXM145769
referencechebi:79035
formulaC19H29O5
global charge-1
mol weight337.436
InChIKeyFJQFRDAWQRBFCG-IRUSZSJRSA-M
InChIInChI=1S/C19H30O5/c1-11-7-13-4-3-12(2)16(19(13)17(22)8-11)6-5-14(20)9-15(21)10-18(23)24/h3-4,7,11-12,14-17,19-22H,5-6,8-10H2,1-2H3,(H,23,24)/p-1/t11-,12-,14+,15+,16-,17-,19-/m0/s1
SMILESC[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]2[C@@H](O)C1
MNX internals
InChI (mnx)InChI=1/C19H30O5/c1-11-7-13-4-3-12(2)16(19(13)17(22)8-11)6-5-14(20)9-15(21)10-18(23)24/h3-4,7,11-12,14-17,19-22H,5-6,8-10H2,1-2H3,(H,23,24)/t11-,12-,14+,15+,16-,17-,19-/m0/s1 Image of MNXM145769
SMILES (mnx)[CH3:1][C@H:11]1[CH:7]=[C:13]2[CH:4]=[CH:3][C@H:12]([CH3:2])[C@H:16]([CH2:6][CH2:5][C@H:14]([CH2:9][C@H:15]([CH2:10][C:18](=[O:23])[OH:24])[OH:21])[OH:20])[C@H:19]2[C@@H:17]([OH:22])[CH2:8]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)9
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:79035
chebi:79035
FJQFRDAWQRBFCG-IRUSZSJRSA-M 		monacolin J carboxylate
(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoate
monacolin J acid(1-)

kegg.compound:C20854
keggC:C20854
FJQFRDAWQRBFCG-IRUSZSJRSA-N 		Monacolin J acid
(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-Hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid

metacyc.compound:CPD-16908
metacycM:CPD-16908
seed.compound:cpd32953
seedM:cpd32953
FJQFRDAWQRBFCG-IRUSZSJRSA-M 		monacolin J acid

CHEBI:82971
chebi:82971
FJQFRDAWQRBFCG-IRUSZSJRSA-N 		monacolin J acid
(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid

keggC:M_C20854
seedM:M_cpd32953 		secondary/obsolete/fantasy identifier