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

**This is a beta version of MetaNetX/MNXref, MNXref identifiers may not be final**

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alpha-amyrin

	Properties	Image
MNX_ID	MNXM4443
reference	chebi:10213
formula	C₃₀H₅₀O
global charge	0
mol weight	426.729
InChIKey	FSLPMRQHCOLESF-SFMCKYFRSA-N
InChI	InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22+,23-,24+,25+,27-,28+,29-,30-/m1/s1
SMILES	C[C@H]1[C@H](C)CC[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]12

MNX internals

InChI (mnx)	InChI=1/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22+,23-,24+,25+,27-,28+,29-,30-/m1/s1
SMILES (mnx)	[C:1]12=[CH:8][CH2:12][CH:5]3[C@:3]([CH3:24])([C@:2]1([CH3:23])[CH2:14][CH2:18][C@:10]1([CH3:27])[C@H:6]2[CH:13]([CH3:28])[C@H:20]([CH3:29])[CH2:22][CH2:19]1)[CH2:11][CH2:16][C@H:7]1[C@@:4]3([CH3:25])[CH2:15][CH2:21][CH:17]([CH3:26])[C:9]1([CH3:30])[OH:31]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	5
in models (compartimentalized)	1

Similar chemical compounds in external resources
Identifier	Description
CHEBI:10213 chebi:10213 FSLPMRQHCOLESF-SFMCKYFRSA-N	alpha-amyrin (3beta)-urs-12-en-3-ol 4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol 5alpha-urs-12-en-3beta-ol alpha-Amyrin alpha-amyrenol alpha-amyrine urs-12-ene-3beta-ol viminalol
kegg.compound:C08615 keggC:C08615 lipidmaps:LMPR0106170001 lipidmapsM:LMPR0106170001 FSLPMRQHCOLESF-SFMCKYFRSA-N	alpha-Amyrin
seed.compound:cpd05522 seedM:cpd05522 FSLPMRQHCOLESF-SFMCKYFRSA-N	alpha-Amyrin (3beta)-urs-12-en-3-ol 4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol 5alpha-urs-12-en-3beta-ol alpha-Amyrenol alpha-amyrenol alpha-amyrin alpha-amyrine viminalol
metacyc.compound:CPD-8250 metacycM:CPD-8250 FSLPMRQHCOLESF-SFMCKYFRSA-N	alpha-amyrin (3beta)-urs-12-en-3-ol 4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol 5alpha-urs-12-en-3beta-ol alpha-amyrenol alpha-amyrine viminalol
keggC:M_C08615 seedM:M_cpd05522	secondary/obsolete/fantasy identifier