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

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squalene

	Properties	Image
MNX_ID	MNXM1363956
reference	chebi:15440
formula	C₃₀H₅₀
global charge	0
mol weight	410.73
InChIKey	YYGNTYWPHWGJRM-AAJYLUCBSA-N
InChI	InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+
SMILES	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C

MNX internals

InChI (mnx)	InChI=1/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+
SMILES (mnx)	[CH3:1][C:25]([CH3:2])=[CH:15][CH2:11][CH2:19]/[C:29]([CH3:7])=[CH:23]/[CH2:13][CH2:21]/[C:27]([CH3:5])=[CH:17]/[CH2:9][CH2:10]/[CH:18]=[C:28](\[CH3:6])[CH2:22][CH2:14]/[CH:24]=[C:30](\[CH3:8])[CH2:20][CH2:12][CH:16]=[C:26]([CH3:3])[CH3:4]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	37
in models (compartimentalized)	19

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-191269 reactomeM:R-ALL-191269 reactome:R-ALL-8850299 reactomeM:R-ALL-8850299 CHEBI:15440 chebi:15440 YYGNTYWPHWGJRM-AAJYLUCBSA-N	squalene (6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene (all-E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene Spinacene Squalene Supraene
bigg.metabolite:sql biggM:sql YYGNTYWPHWGJRM-AAJYLUCBSA-N	Squalene
hmdb:HMDB0000256 YYGNTYWPHWGJRM-AAJYLUCBSA-N	Squalene (6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene (all-e)-2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaene (e,e,e,e)-Squalene Spinacene Supraene all-trans-Squalene squalene trans-Squalene
sabiork.compound:5212 sabiorkM:5212 kegg.compound:C00751 keggC:C00751 YYGNTYWPHWGJRM-AAJYLUCBSA-N	Squalene Spinacene Supraene
seed.compound:cpd00559 seedM:cpd00559 YYGNTYWPHWGJRM-AAJYLUCBSA-N	Supraene Spinacene Squalene sql squalene
metacyc.compound:SQUALENE metacycM:SQUALENE SLM:000000309 slm:000000309 YYGNTYWPHWGJRM-AAJYLUCBSA-N YYGNTYWPHWGJRM-KVRZVJMOSA-N	squalene
vmhM:sql vmhmetabolite:sql YYGNTYWPHWGJRM-AAJYLUCBSA-N	squalene (6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
hmdb:HMDB00256 chebi:10795 chebi:10843 chebi:15104 chebi:26746 chebi:9245 biggM:M_sql keggC:M_C00751 seedM:M_cpd00559 vmhM:M_sql	secondary/obsolete/fantasy identifier