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

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anditomin

MNXM148940 is deprecated and here replaced by MNXM1363760
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM1363760
reference	chebi:219836
formula	C₂₅H₃₀O₅
global charge	0
mol weight	410.51
InChIKey	HWLYZRWDCDSFFO-WFCJLMRNSA-N
InChI	InChI=1S/C25H30O5/c1-13-17-18-23(5)8-7-16(26)30-21(2,3)15(23)6-9-24(18)11-22(4,19(17)27)10-14-20(28)29-12-25(13,14)24/h7-8,14-15,17-18H,1,6,9-12H2,2-5H3/t14-,15+,17+,18+,22-,23+,24+,25+/m1/s1
SMILES	C=C1[C@@H]2C(=O)[C@]3(C)C[C@@H]4C(=O)OC[C@]14[C@@]1(CC[C@H]4C(C)(C)OC(=O)C=C[C@]4(C)[C@H]21)C3

MNX internals

InChI (mnx)	InChI=1/C25H30O5/c1-13-17-18-23(5)8-7-16(26)30-21(2,3)15(23)6-9-24(18)11-22(4,19(17)27)10-14-20(28)29-12-25(13,14)24/h7-8,14-15,17-18H,1,6,9-12H2,2-5H3/t14-,15+,17+,18+,22-,23+,24+,25+/m1/s1
SMILES (mnx)	[CH2:1]=[C:13]1[C@H:17]2[C@H:18]3[C@@:23]4([CH3:5])[CH:8]=[CH:7][C:16](=[O:26])[O:30][C:21]([CH3:2])([CH3:3])[C@@H:15]4[CH2:6][CH2:9][C@:24]34[CH2:11][C@@:22]([CH3:4])([CH2:10][C@@H:14]3[C:20](=[O:28])[O:29][CH2:12][C@:25]134)[C:19]2=[O:27]

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:219836 chebi:219836 HWLYZRWDCDSFFO-WFCJLMRNSA-N	anditomin (5aR,7aS,9R,10aS,13aS,15aS,15bR)-5,5,9,15b-tetramethyl-14-methylidene-5,5a,6,7,8,9,10,10a,14,15,15a,15b-dodecahydro-3H,11H-9,15-methanooxepino[4',3':4,5]indeno[1,7a-d][2]benzofuran-3,11,16-trione
seed.compound:cpd35684 seedM:cpd35684 HWLYZRWDCDSFFO-WFCJLMRNSA-N	anditomin
seedM:M_cpd35684	secondary/obsolete/fantasy identifier