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

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Blennin A

	Properties	Image
MNX_ID	MNXM119843
reference	chebi:174297
formula	C₁₅H₂₂O₃
global charge	0
mol weight	250.338
InChIKey	WAZRIBIDVKNFFE-UHFFFAOYSA-N
InChI	InChI=1S/C15H22O3/c1-8-4-9-12(7-18-14(9)17)13(16)11-6-15(2,3)5-10(8)11/h4,8,10-13,16H,5-7H2,1-3H3
SMILES	CC1C=C2C(=O)OCC2C(O)C2CC(C)(C)CC12

MNX internals

InChI (mnx)	InChI=1/C15H22O3/c1-8-4-9-12(7-18-14(9)17)13(16)11-6-15(2,3)5-10(8)11/h4,8,10-13,16H,5-7H2,1-3H3/t8?,10?,11?,12?,13?
SMILES (mnx)	[CH3:1][CH:8]1[CH:4]=[C:9]2[CH:12]([CH2:7][O:18][C:14]2=[O:17])[CH:13]([OH:16])[CH:11]2[CH2:6][C:15]([CH3:2])([CH3:3])[CH2:5][CH:10]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:174297 chebi:174297 WAZRIBIDVKNFFE-UHFFFAOYSA-N	Blennin A 9-hydroxy-5,7,7-trimethyl-1,5,5a,6,8,8a,9,9a-octahydroazuleno[5,6-c]uran-3-one
hmdb:HMDB0031901 WAZRIBIDVKNFFE-UHFFFAOYSA-N	Blennin A 4-hydroxy-6,6,8-trimethyl-1H,3H,3aH,4H,4aH,5H,6H,7H,7aH,8H-azuleno[5,6-c]furan-1-one 4-hydroxy-6,6,8-trimethyl-3H,3aH,4H,4aH,5H,7H,7aH,8H-azuleno[5,6-c]furan-1-one Lactarorufin N
hmdb:HMDB31901	secondary/obsolete/fantasy identifier