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

Feedback

maniladiol

	Properties	Image
MNX_ID	MNXM127685
reference	chebi:138945
formula	C₃₀H₅₀O₂
global charge	0
mol weight	442.728
InChIKey	VLRYIIPJIVGFIV-QQSFYHFXSA-N
InChI	InChI=1S/C30H50O2/c1-25(2)15-16-27(5)20(17-25)19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-29(22,7)30(19,8)18-24(27)32/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21-,22+,23-,24-,27-,28-,29+,30+/m0/s1
SMILES	CC1(C)CC[C@]2(C)[C@@H](O)C[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)15-16-27(5)20(17-25)19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-29(22,7)30(19,8)18-24(27)32/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])[CH2:15][CH2:16][C@@:27]2([CH3:5])[C@@H:20]([CH2:17]1)[C:19]1=[CH:9][CH2:10][C@@H:22]3[C@@:28]4([CH3:6])[CH2:13][CH2:12][C@H:23]([OH:31])[C:26]([CH3:3])([CH3:4])[C@@H:21]4[CH2:11][CH2:14][C@@:29]3([CH3:7])[C@:30]1([CH3:8])[CH2:18][C@@H:24]2[OH:32]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	6
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:138945 chebi:138945 VLRYIIPJIVGFIV-QQSFYHFXSA-N	maniladiol (3beta,16beta)-Olean-12-ene-3,16-diol (3beta,16beta)-olean-12-ene-3,16-diol 16beta-hydroxy-beta-amyrin 3beta,16beta-Dihydroxyolean-12-ene olean-12-ene-3beta,16beta-diol
seed.compound:cpd31474 seedM:cpd31474 VLRYIIPJIVGFIV-QQSFYHFXSA-N	16beta-hydroxy-beta-amyrin maniladiol olean-12-ene-3beta,16beta-diol
kegg.compound:C21820 keggC:C21820 VLRYIIPJIVGFIV-QQSFYHFXSA-N	Maniladiol 16beta-Hydroxy-beta-amyrin Olean-12-ene-3beta,16beta-diol
metacyc.compound:CPD-16621 metacycM:CPD-16621 VLRYIIPJIVGFIV-QQSFYHFXSA-N	maniladiol 16beta-hydroxy-beta-amyrin olean-12-ene-3beta,16beta-diol
keggC:M_C21820 seedM:M_cpd31474	secondary/obsolete/fantasy identifier