MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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erythrodiol

	Properties	Image
MNX_ID	MNXM104925
reference	chebi:67939
formula	C₃₀H₅₀O₂
global charge	0
mol weight	442.728
InChIKey	PSZDOEIIIJFCFE-OSQDELBUSA-N
InChI	InChI=1S/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1
SMILES	CC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

MNX internals

InChI (mnx)	InChI=1/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1
SMILES (mnx)	[CH3:1][C:25]1([CH3:2])[CH2:14][CH2:16][C@:30]2([CH2:19][OH:31])[CH2:17][CH2:15][C@:28]3([CH3:6])[C:20](=[CH:8][CH2:9][C@@H:23]4[C@@:27]5([CH3:5])[CH2:12][CH2:11][C@H:24]([OH:32])[C:26]([CH3:3])([CH3:4])[C@@H:22]5[CH2:10][CH2:13][C@:29]43[CH3:7])[C@@H:21]2[CH2:18]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	8
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:67939 chebi:67939 PSZDOEIIIJFCFE-OSQDELBUSA-N	erythrodiol (3beta)-olean-12-ene-3,28-diol 3beta,28-dihydroxy-ole-12-ene 3beta-erythrodiol olean-12-ene-3beta,28-diol oleanolic alcohol
seed.compound:cpd34768 seedM:cpd34768 PSZDOEIIIJFCFE-OSQDELBUSA-N	3beta-erythrodiol erythrodiol olean-12-ene-3beta,28-diol
kegg.compound:C20945 keggC:C20945 PSZDOEIIIJFCFE-OSQDELBUSA-N	Erythrodiol
hmdb:HMDB0002360 PSZDOEIIIJFCFE-OSQDELBUSA-N	Erythrodiol (3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol (3b)-Olean-12-ene-3,28-diol (3beta)-Olean-12-ene-3,28-diol (3beta)-olean-12-ene-3,28-diol 3b,28-Dihydroxy-ole-12-ene 3b-Erythrodiol 3beta,28-Dihydroxy-ole-12-ene 3beta,28-dihydroxy-ole-12-ene 3beta-Erythrodiol 3beta-erythrodiol Olean-12-ene-3beta,28-diol Oleanolic alcohol erythrodiol
metacyc.compound:CPD-14499 metacycM:CPD-14499 PSZDOEIIIJFCFE-OSQDELBUSA-N	erythrodiol 3beta-erythrodiol olean-12-ene-3beta,28-diol
hmdb:HMDB02360 keggC:M_C20945 seedM:M_cpd34768	secondary/obsolete/fantasy identifier