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

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bigelovin

	Properties	Image
MNX_ID	MNXM103210
reference	chebi:69337
formula	C₁₇H₂₀O₅
global charge	0
mol weight	304.342
InChIKey	DCNRYQODUSSOKC-MMLVVLEOSA-N
InChI	InChI=1S/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8,11-12,14-15H,2,7H2,1,3-4H3/t8-,11+,12+,14-,15+,17+/m1/s1
SMILES	C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H]12

MNX internals

InChI (mnx)	InChI=1/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8,11-12,14-15H,2,7H2,1,3-4H3/t8-,11+,12+,14-,15+,17+/m1/s1
SMILES (mnx)	[CH3:1][C@@H:8]1[CH2:7][C@H:12]2[C@@H:14]([C:9](=[CH2:2])[C:16](=[O:20])[O:22]2)[C@H:15]([O:21][C:10]([CH3:3])=[O:18])[C@@:17]2([CH3:4])[C@H:11]1[CH:5]=[CH:6][C:13]2=[O:19]

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:69337 chebi:69337 DCNRYQODUSSOKC-MMLVVLEOSA-N	bigelovin (3aR,4S,4aR,7aR,8R,9aS)-4a,8-dimethyl-3-methylidene-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]furan-4-yl acetate 6alpha,8alpha-dihydroxy-4-oxo-ambrosa-2,11(13)-dien-12-oic acid-12,8-lactone acetate