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

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stellatate

	Properties	Image
MNX_ID	MNXM169134
reference	chebi:167454
formula	C₂₅H₃₇O₂
global charge	-1
mol weight	369.569
InChIKey	FSKFLBQJBSQQKA-DMZCBJAKSA-M
InChI	InChI=1S/C25H38O2/c1-17(2)20-12-16-25(5)21(20)13-15-24(4)14-11-19(23(26)27)8-6-7-18(3)9-10-22(24)25/h7,11,20-22H,1,6,8-10,12-16H2,2-5H3,(H,26,27)/p-1/b18-7+,19-11-/t20-,21-,22-,24+,25-/m1/s1
SMILES	C=C(C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)C/C=C(\C(=O)[O-])CC/C=C(\C)CC[C@H]12

MNX internals

InChI (mnx)	InChI=1/C25H38O2/c1-17(2)20-12-16-25(5)21(20)13-15-24(4)14-11-19(23(26)27)8-6-7-18(3)9-10-22(24)25/h7,11,20-22H,1,6,8-10,12-16H2,2-5H3,(H,26,27)/b18-7+,19-11-/t20-,21-,22-,24+,25-/m1/s1
SMILES (mnx)	[CH2:1]=[C:17]([CH3:2])[C@H:20]1[CH2:12][CH2:16][C@:25]2([CH3:5])[C@@H:21]1[CH2:13][CH2:15][C@:24]1([CH3:4])[CH2:14]/[CH:11]=[C:19](\[C:23](=[O:26])[OH:27])[CH2:8][CH2:6]/[CH:7]=[C:18](\[CH3:3])[CH2:9][CH2:10][C@H:22]12

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
CHEBI:167454 chebi:167454 FSKFLBQJBSQQKA-DMZCBJAKSA-M	stellatate (3S,3aR,5aR,7Z,11E,14aR,14bR)-5a,12,14b-trimethyl-3-(prop-1-en-2-yl)-1,2,3,3a,4,5,5a,6,9,10,13,14,14a,14b-tetradecahydrocycloundeca[e]indene-8-carboxylate
kegg.compound:C21704 keggC:C21704 FSKFLBQJBSQQKA-DMZCBJAKSA-N	Stellatate Stellatic acid
metacyc.compound:CPD-18556 metacycM:CPD-18556 seed.compound:cpd35905 seedM:cpd35905 FSKFLBQJBSQQKA-DMZCBJAKSA-M	stellatate stellatic acid
CHEBI:169999 chebi:169999 FSKFLBQJBSQQKA-DMZCBJAKSA-N	stellatic acid (3S,3aR,5aR,7Z,11E,14aR,14bR)-5a,12,14b-trimethyl-3-(prop-1-en-2-yl)-1,2,3,3a,4,5,5a,6,9,10,13,14,14a,14b-tetradecahydrocycloundeca[e]indene-8-carboxylic acid
keggC:M_C21704 seedM:M_cpd35905	secondary/obsolete/fantasy identifier