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

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solasodine

	Properties	Image
MNX_ID	MNXM1108324
reference	metacycM:CPD-13080
formula	C₂₇H₄₄NO₂
global charge	1
mol weight	414.654
InChIKey	KWVISVAMQJWJSZ-GPXMTLFMSA-O
InChI	InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/p+1/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26-,27-/m1/s1
SMILES	C[C@@H]1CC[C@@]2([NH2+]C1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@H]1[C@@H]2C

MNX internals

InChI (mnx)	InChI=1/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26-,27-/m1/s1
SMILES (mnx)	[CH3:1][C@@H:16]1[CH2:7][CH2:12][C@@:27]2([C@@H:17]([CH3:2])[C@H:24]3[C@H:23]([CH2:14][C@H:22]4[C@@H:20]5[CH2:6][CH:5]=[C:18]6[CH2:13][C@@H:19]([OH:29])[CH2:8][CH2:10][C@:25]6([CH3:3])[C@H:21]5[CH2:9][CH2:11][C@:26]43[CH3:4])[O:30]2)[NH:28][CH2:15]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	4
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
metacyc.compound:CPD-13080 metacycM:CPD-13080 KWVISVAMQJWJSZ-GPXMTLFMSA-O	solasodine purapuridine solancarpidine solasod-5-en-3beta-ol solasodin spirosol-5-en-3-ol, (3beta,22alpha,25R)-