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

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ent-cassa-12,15-diene

MNXM2821 is deprecated and here replaced by MNXM1107104
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM1107104
reference	chebi:50060
formula	C₂₀H₃₂
global charge	0
mol weight	272.476
InChIKey	JQPDOKGAOXSRJD-SVEODPQUSA-N
InChI	InChI=1S/C20H32/c1-6-15-8-10-17-16(14(15)2)9-11-18-19(3,4)12-7-13-20(17,18)5/h6,8,14,16-18H,1,7,9-13H2,2-5H3/t14-,16-,17-,18-,20+/m1/s1
SMILES	C=CC1=CC[C@@H]2[C@H](CC[C@@H]3C(C)(C)CCC[C@@]23C)[C@@H]1C

MNX internals

InChI (mnx)	InChI=1/C20H32/c1-6-15-8-10-17-16(14(15)2)9-11-18-19(3,4)12-7-13-20(17,18)5/h6,8,14,16-18H,1,7,9-13H2,2-5H3/t14-,16-,17-,18-,20+/m1/s1
SMILES (mnx)	[CH2:1]=[CH:6][C:15]1=[CH:8][CH2:10][C@@H:17]2[C@H:16]([CH2:9][CH2:11][C@@H:18]3[C:19]([CH3:3])([CH3:4])[CH2:12][CH2:7][CH2:13][C@@:20]23[CH3:5])[C@@H:14]1[CH3:2]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	17
in models (compartimentalized)	3

Similar chemical compounds in external resources
Identifier	Description
CHEBI:50060 chebi:50060 lipidmaps:LMPR0104120001 lipidmapsM:LMPR0104120001 JQPDOKGAOXSRJD-SVEODPQUSA-N	ent-cassa-12,15-diene 5beta,8alpha,9beta,10alpha,14beta-13-ethenyl-14-methylpodocarp-12-ene 5beta,8alpha,9beta,10alpha,14beta-14-methyl-13-vinylpodocarp-12-ene
kegg.compound:C18226 keggC:C18226 JQPDOKGAOXSRJD-SVEODPQUSA-N	ent-Cassa-12,15-diene
hmdb:HMDB0302095 JQPDOKGAOXSRJD-SVEODPQUSA-N	ent-Cassa-12,15-diene (4aS,4bR,8S,8aR,10aR)-7-ethenyl-1,1,4a,8-tetramethyl-1,2,3,4,4a,4b,5,8,8a,9,10,10a-dodecahydrophenanthrene 5b,8a,9b,10a,14b-14-Methyl-13-vinylpodocarp-12-ene 5beta,8alpha,9beta,10alpha,14beta-14-Methyl-13-vinylpodocarp-12-ene 5beta,8alpha,9beta,10alpha,14beta-14-methyl-13-vinylpodocarp-12-ene ent-cassa-12,15-diene
sabiork.compound:30802 sabiorkM:30802 JQPDOKGAOXSRJD-SVEODPQUSA-N	ent-Cassa-12,15-diene ent-Cassadiene
seed.compound:cpd19494 seedM:cpd19494 JQPDOKGAOXSRJD-SVEODPQUSA-N	ent-Cassa-12,15-diene ent-cassa-12,15-diene
metacyc.compound:CPD-4751 metacycM:CPD-4751 JQPDOKGAOXSRJD-SVEODPQUSA-N	ent-cassa-12,15-diene
keggC:M_C18226 seedM:M_cpd19494	secondary/obsolete/fantasy identifier