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

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sophoradiol

MNXM4826 is deprecated and here replaced by MNXM736973
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM736973
reference	chebi:62458
formula	C₃₀H₅₀O₂
global charge	0
mol weight	442.728
InChIKey	ZEGUWBQDYDXBNS-FVFJQADASA-N
InChI	InChI=1S/C30H50O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)24(32)18-25/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21-,22+,23-,24+,27+,28-,29+,30+/m0/s1
SMILES	CC1(C)C[C@@H](O)[C@]2(C)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)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)24(32)18-25/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21-,22+,23-,24+,27+,28-,29+,30+/m0/s1
SMILES (mnx)	[CH3:1][C:25]1([CH3:2])[CH2:17][C@H:20]2[C:19]3=[CH:9][CH2:10][C@@H:22]4[C@@:28]5([CH3:6])[CH2:13][CH2:12][C@H:23]([OH:31])[C:26]([CH3:3])([CH3:4])[C@@H:21]5[CH2:11][CH2:14][C@@:30]4([CH3:8])[C@:29]3([CH3:7])[CH2:16][CH2:15][C@@:27]2([CH3:5])[C@H:24]([OH:32])[CH2:18]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	9
in models (compartimentalized)	1

Similar chemical compounds in external resources
Identifier	Description
CHEBI:62458 chebi:62458 ZEGUWBQDYDXBNS-FVFJQADASA-N	sophoradiol (3beta,22beta)-olean-12-ene-3,22-diol olean-12-ene-3beta,22beta-diol
kegg.compound:C19733 keggC:C19733 ZEGUWBQDYDXBNS-FVFJQADASA-N	Sophoradiol Olean-12-ene-3beta,22beta-diol
seed.compound:cpd20980 seedM:cpd20980 ZEGUWBQDYDXBNS-FVFJQADASA-N	Sophoradiol Olean-12-ene-3beta,22beta-diol sophoradiol
metacyc.compound:CPD-7609 metacycM:CPD-7609 ZEGUWBQDYDXBNS-FVFJQADASA-N	sophoradiol
keggC:M_C19733 seedM:M_cpd20980	secondary/obsolete/fantasy identifier