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

Feedback

manool

	Properties	Image
MNX_ID	MNXM98580
reference	chebi:76945
formula	C₂₀H₃₄O
global charge	0
mol weight	290.491
InChIKey	CECREIRZLPLYDM-QGZVKYPTSA-N
InChI	InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19-,20+/m0/s1
SMILES	C=C[C@](C)(O)CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C

MNX internals

InChI (mnx)	InChI=1/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19-,20+/m0/s1
SMILES (mnx)	[CH2:1]=[CH:7][C@@:19]([CH3:5])([CH2:14][CH2:11][C@H:16]1[C:15](=[CH2:2])[CH2:9][CH2:10][C@H:17]2[C:18]([CH3:3])([CH3:4])[CH2:12][CH2:8][CH2:13][C@:20]12[CH3:6])[OH:21]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	1
in models (compartimentalized)	1

Similar chemical compounds in external resources
Identifier	Description
CHEBI:76945 chebi:76945 CECREIRZLPLYDM-QGZVKYPTSA-N	manool (+)-manool (13R)-Labda-8(20),14-dien-13-ol (13R)-labda-8(27),14-dien-13-ol (13R)-manool (3R)-3-methyl-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl]pent-1-en-3-ol (5S,9S,10S,13R)-labda-8(17),14-dien-13-ol labda-8(17),14-dien-13(R)-ol
metacyc.compound:CPD-14028 metacycM:CPD-14028 seed.compound:cpd24128 seedM:cpd24128 CECREIRZLPLYDM-QGZVKYPTSA-N	manool (3R)-3-methyl-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]pent-1-en-3-ol
seedM:M_cpd24128	secondary/obsolete/fantasy identifier