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Triterpenoid

PropertiesImage
MNX_IDMNXM13165 Image of MNXM13165
referencehmdb:HMDB0004309
formulaC30H48O7S
global charge0
mol weight552.774
InChIKeyXBZYWSMVVKYHQN-MYPRUECHSA-N
InChIInChI=1S/C30H48O7S/c1-25(2)13-15-30(24(32)33)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(31)27(4,18-37-38(34,35)36)21(26)9-12-29(22,28)6/h7,20-23,31H,8-18H2,1-6H3,(H,32,33)(H,34,35,36)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(COS(=O)(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1
MNX internals
InChI (mnx)InChI=1/C30H48O7S/c1-25(2)13-15-30(24(32)33)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(31)27(4,18-37-38(34,35)36)21(26)9-12-29(22,28)6/h7,20-23,31H,8-18H2,1-6H3,(H,32,33)(H,34,35,36)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1 Image of MNXM13165
SMILES (mnx)[CH3:1][C:25]1([CH3:2])[CH2:13][CH2:15][C@:30]2([C:24](=[O:32])[OH:33])[CH2:16][CH2:14][C@:28]3([CH3:5])[C:19](=[CH:7][CH2:8][C@@H:22]4[C@@:26]5([CH3:3])[CH2:11][CH2:10][C@H:23]([OH:31])[C@@:27]([CH3:4])([CH2:18][O:37][S:38]([OH:34])(=[O:35])=[O:36])[C@@H:21]5[CH2:9][CH2:12][C@:29]43[CH3:6])[C@@H:20]2[CH2:17]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)1
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription
hmdb:HMDB0004309
XBZYWSMVVKYHQN-MYPRUECHSA-N 		Triterpenoid
(4AS,6as,6BR,8ar,9R,10S,12ar,12BR,14BS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(sulfooxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
(4AS,6as,6BR,8ar,9R,10S,12ar,12BR,14BS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(sulphooxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
(4AS,6as,6BR,8ar,9R,10S,12ar,12BR,14BS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(sulphooxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
(4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(sulfooxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
triterpenoid

SLM:000508832
slm:000508832 		C30 Isoprenoids

seed.compound:cpd12825
seedM:cpd12825
kegg.compound:C06085
keggC:C06085 		Triterpenoid

CHEBI:36615
chebi:36615 		triterpenoid
Triterpenoid
triterpenoides
triterpenoids

hmdb:HMDB04309
chebi:27151
chebi:9748
keggC:M_C06085
seedM:M_cpd12825 		secondary/obsolete/fantasy identifier