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16alpha-hydroxygypsogenate

MNXM101474 is deprecated and here replaced by MNXM726012
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM726012 Image of MNXM726012
referencechebi:167134
formulaC30H44O6
global charge-2
mol weight500.676
InChIKeyNZUXOCGZXRCSGC-DRLBPWGQSA-L
InChIInChI=1S/C30H46O6/c1-25(2)13-14-30(24(35)36)18(15-25)17-7-8-19-26(3)11-10-21(31)29(6,23(33)34)20(26)9-12-27(19,4)28(17,5)16-22(30)32/h7,18-22,31-32H,8-16H2,1-6H3,(H,33,34)(H,35,36)/p-2/t18-,19+,20+,21-,22+,26+,27+,28+,29-,30+/m0/s1
SMILESCC1(C)CC[C@]2(C(=O)[O-])[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)[O-])[C@@H]5CC[C@]43C)[C@@H]2C1
MNX internals
InChI (mnx)InChI=1/C30H46O6/c1-25(2)13-14-30(24(35)36)18(15-25)17-7-8-19-26(3)11-10-21(31)29(6,23(33)34)20(26)9-12-27(19,4)28(17,5)16-22(30)32/h7,18-22,31-32H,8-16H2,1-6H3,(H,33,34)(H,35,36)/t18-,19+,20+,21-,22+,26+,27+,28+,29-,30+/m0/s1 Image of MNXM726012
SMILES (mnx)[CH3:1][C:25]1([CH3:2])[CH2:13][CH2:14][C@@:30]2([C:24](=[O:35])[OH:36])[C@@H:18]([CH2:15]1)[C:17]1=[CH:7][CH2:8][C@@H:19]3[C@@:26]4([CH3:3])[CH2:11][CH2:10][C@H:21]([OH:31])[C@@:29]([CH3:6])([C:23](=[O:33])[OH:34])[C@@H:20]4[CH2:9][CH2:12][C@@:27]3([CH3:4])[C@:28]1([CH3:5])[CH2:16][C@H:22]2[OH:32]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:167134
chebi:167134
NZUXOCGZXRCSGC-DRLBPWGQSA-L 		16alpha-hydroxygypsogenate
16alpha-hydroxygypsogenate(2-)

metacyc.compound:CPD-9476
metacycM:CPD-9476
seed.compound:cpd25698
seedM:cpd25698
NZUXOCGZXRCSGC-JPROVCBJSA-L 		16-alpha-hydroxygypsogenate
16-alpha-hydroxygypsogenic acid

lipidmaps:LMPR0106150017
lipidmapsM:LMPR0106150017
NZUXOCGZXRCSGC-DRLBPWGQSA-N 		16alpha-hydroxygypsogenic acidid
3beta,16alpha-dihydroxyolean-12-ene-23,28-dioic acid

CHEBI:71529
chebi:71529
NZUXOCGZXRCSGC-DRLBPWGQSA-N 		16alpha-hydroxygypsogenic acid
(3beta,16alpha)-3,16-dihydroxyolean-12-ene-23,28-dioic acid

seedM:M_cpd25698 		secondary/obsolete/fantasy identifier