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

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bevirimat

	Properties	Image
MNX_ID	MNXM44221
reference	chebi:65484
formula	C₃₆H₅₆O₆
global charge	0
mol weight	584.838
InChIKey	YJEJKUQEXFSVCJ-WRFMNRASSA-N
InChI	InChI=1S/C36H56O6/c1-21(2)22-12-17-36(30(40)41)19-18-34(8)23(28(22)36)10-11-25-33(7)15-14-26(42-27(37)20-31(3,4)29(38)39)32(5,6)24(33)13-16-35(25,34)9/h22-26,28H,1,10-20H2,2-9H3,(H,38,39)(H,40,41)/t22-,23+,24-,25+,26-,28+,33-,34+,35+,36-/m0/s1
SMILES	C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

MNX internals

InChI (mnx)	InChI=1/C36H56O6/c1-21(2)22-12-17-36(30(40)41)19-18-34(8)23(28(22)36)10-11-25-33(7)15-14-26(42-27(37)20-31(3,4)29(38)39)32(5,6)24(33)13-16-35(25,34)9/h22-26,28H,1,10-20H2,2-9H3,(H,38,39)(H,40,41)/t22-,23+,24-,25+,26-,28+,33-,34+,35+,36-/m0/s1
SMILES (mnx)	[CH2:1]=[C:21]([CH3:2])[C@@H:22]1[CH2:12][CH2:17][C@:36]2([C:30](=[O:40])[OH:41])[CH2:19][CH2:18][C@:34]3([CH3:8])[C@H:23]([CH2:10][CH2:11][C@@H:25]4[C@@:33]5([CH3:7])[CH2:15][CH2:14][C@H:26]([O:42][C:27]([CH2:20][C:31]([CH3:3])([CH3:4])[C:29](=[O:38])[OH:39])=[O:37])[C:32]([CH3:5])([CH3:6])[C@@H:24]5[CH2:13][CH2:16][C@:35]43[CH3:9])[C@@H:28]12

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
CHEBI:65484 chebi:65484 YJEJKUQEXFSVCJ-WRFMNRASSA-N	bevirimat (3beta)-3-[(3-carboxy-3-methylbutanoyl)oxy]lup-20(29)-en-28-oic acid 3-O-(3',3'-dimethylsuccinyl) betulinic acid BVM PA-457 bevirimatum
hmdb:HMDB0249169 YJEJKUQEXFSVCJ-UHFFFAOYSA-N	Bevirimat 17-[(3-Carboxy-3,3-dimethylpropanoyl)oxy]-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0,.0,.0,]henicosane-5-carboxylate 17-[(3-carboxy-3,3-dimethylpropanoyl)oxy]-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylic acid