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

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caranine

	Properties	Image
MNX_ID	MNXM45477
reference	chebi:3383
formula	C₁₆H₁₇NO₃
global charge	0
mol weight	271.316
InChIKey	XKYSLILSDJBMCU-DAXOMENPSA-N
InChI	InChI=1S/C16H17NO3/c18-12-2-1-9-3-4-17-7-10-5-13-14(20-8-19-13)6-11(10)15(12)16(9)17/h1,5-6,12,15-16,18H,2-4,7-8H2/t12-,15-,16-/m1/s1
SMILES	O[C@@H]1CC=C2CCN3CC4=CC5=C(C=C4[C@H]1[C@@H]23)OCO5

MNX internals

InChI (mnx)	InChI=1/C16H17NO3/c18-12-2-1-9-3-4-17-7-10-5-13-14(20-8-19-13)6-11(10)15(12)16(9)17/h1,5-6,12,15-16,18H,2-4,7-8H2/t12-,15-,16-/m1/s1
SMILES (mnx)	[CH:1]1=[C:9]2[CH2:3][CH2:4][N:17]3[CH2:7][C:10]4=[CH:5][C:13]5=[C:14]([CH:6]=[C:11]4[C@H:15]([C@H:12]([OH:18])[CH2:2]1)[C@@H:16]23)[O:20][CH2:8][O:19]5

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	5
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:3383 chebi:3383 XKYSLILSDJBMCU-DAXOMENPSA-N	caranine (1R,12bS,12cS)-1,2,4,5,12b,12c-hexahydro-7H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridin-1-ol 2-deoxylycorine 9,10-methylenedioxygalanth-3(12)-en-1alpha-ol Caranine
kegg.compound:C08521 keggC:C08521 XKYSLILSDJBMCU-DAXOMENPSA-N	Caranine
seed.compound:cpd05428 seedM:cpd05428 XKYSLILSDJBMCU-DAXOMENPSA-O	Caranine caranine
metacyc.compound:CPD-19463 metacycM:CPD-19463 XKYSLILSDJBMCU-DAXOMENPSA-N	caranine
keggC:M_C08521 seedM:M_cpd05428	secondary/obsolete/fantasy identifier