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

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Rishitin

MNXM21602 is deprecated and here replaced by MNXM732543
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM732543
reference	chebi:8870
formula	C₁₄H₂₂O₂
global charge	0
mol weight	222.328
InChIKey	XSCYYIVXGBKTOC-GZZJDILISA-N
InChI	InChI=1S/C14H22O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h9-10,13-16H,1,4-7H2,2-3H3/t9-,10+,13+,14+/m0/s1
SMILES	C=C(C)[C@@H]1CCC2=C(C1)[C@H](C)[C@@H](O)[C@H](O)C2

MNX internals

InChI (mnx)	InChI=1/C14H22O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h9-10,13-16H,1,4-7H2,2-3H3/t9-,10+,13+,14+/m0/s1
SMILES (mnx)	[CH2:1]=[C:8]([CH3:2])[C@@H:10]1[CH2:4][CH2:5][C:11]2=[C:12]([CH2:6]1)[C@H:9]([CH3:3])[C@@H:14]([OH:16])[C@H:13]([OH:15])[CH2:7]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
CHEBI:8870 chebi:8870 kegg.compound:C09715 keggC:C09715 XSCYYIVXGBKTOC-GZZJDILISA-N	Rishitin
hmdb:HMDB0302980 XSCYYIVXGBKTOC-GZZJDILISA-N	Risbitin (1S,2R,3R,7R)-1-methyl-7-(prop-1-en-2-yl)-1,2,3,4,5,6,7,8-octahydronaphthalene-2,3-diol Rishitin, (1S-(1alpha,2beta,3alpha,7beta))-isomer rishitin
seed.compound:cpd06607 seedM:cpd06607 XSCYYIVXGBKTOC-GZZJDILISA-N	Rishitin rishitin
metacyc.compound:CPD-4745 metacycM:CPD-4745 XSCYYIVXGBKTOC-GZZJDILISA-N	rishitin
keggC:M_C09715 seedM:M_cpd06607	secondary/obsolete/fantasy identifier