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

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rotundene

	Properties	Image
MNX_ID	MNXM21629
reference	metacycM:CPD-8811
formula	C₁₅H₂₄
global charge	0
mol weight	204.357
InChIKey	XAAMMPKFMNZIIC-UHFFFAOYSA-N
InChI	InChI=1S/C15H24/c1-10-4-5-14-13(10)8-12-6-7-15(14,3)9-11(12)2/h9-10,12-14H,4-8H2,1-3H3
SMILES	CC1=CC2(C)CCC1CC1C(C)CCC12

MNX internals

InChI (mnx)	InChI=1/C15H24/c1-10-4-5-14-13(10)8-12-6-7-15(14,3)9-11(12)2/h9-10,12-14H,4-8H2,1-3H3/t10?,12?,13?,14?,15?
SMILES (mnx)	[CH3:1][CH:10]1[CH2:4][CH2:5][CH:14]2[CH:13]1[CH2:8][CH:12]1[CH2:6][CH2:7][C:15]2([CH3:3])[CH:9]=[C:11]1[CH3:2]

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
metacyc.compound:CPD-8811 metacycM:CPD-8811 seed.compound:cpd25436 seedM:cpd25436 XAAMMPKFMNZIIC-UHFFFAOYSA-N	rotundene
seedM:M_cpd25436	secondary/obsolete/fantasy identifier