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

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Acorusdiol

	Properties	Image
MNX_ID	MNXM118807
reference	chebi:174334
formula	C₁₅H₂₄O₃
global charge	0
mol weight	252.354
InChIKey	XMGSOQRMWQXOKH-YFCNSXCBSA-N
InChI	InChI=1S/C15H24O3/c1-8(2)10-5-6-15(4)12(17)7-11(16)9(3)13(15)14(10)18/h8,10-12,16-17H,5-7H2,1-4H3/t10-,11+,12+,15-/m0/s1
SMILES	CC1=C2C(=O)[C@H](C(C)C)CC[C@@]2(C)[C@H](O)C[C@H]1O

MNX internals

InChI (mnx)	InChI=1/C15H24O3/c1-8(2)10-5-6-15(4)12(17)7-11(16)9(3)13(15)14(10)18/h8,10-12,16-17H,5-7H2,1-4H3/t10-,11+,12+,15-/m0/s1
SMILES (mnx)	[CH3:1][CH:8]([CH3:2])[C@@H:10]1[CH2:5][CH2:6][C@@:15]2([CH3:4])[C@H:12]([OH:17])[CH2:7][C@@H:11]([OH:16])[C:9]([CH3:3])=[C:13]2[C:14]1=[O:18]

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:174334 chebi:174334 XMGSOQRMWQXOKH-YFCNSXCBSA-N	Acorusdiol (2S,4aR,5R,7R)-5,7-dihydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-one
hmdb:HMDB0030919 XMGSOQRMWQXOKH-UHFFFAOYSA-N	Acorusdiol 5,7-dihydroxy-2-isopropyl-4a,8-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-one 5,7-dihydroxy-4a,8-dimethyl-2-(propan-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-one
hmdb:HMDB30919	secondary/obsolete/fantasy identifier