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

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Sambacin

	Properties	Image
MNX_ID	MNXM1367330
reference	hmdb:HMDB0038883
formula	C₂₆H₃₆O₁₂
global charge	0
mol weight	540.562
InChIKey	SIVWXOPASOMQQC-PANBKRDHSA-N
InChI	InChI=1S/C26H36O12/c1-4-13-15-6-20(29)34-9-16-12(3)18(5-14(16)11(2)7-27)36-24(33)17(15)10-35-25(13)38-26-23(32)22(31)21(30)19(8-28)37-26/h4,6,10-12,14,16,18-19,21-23,25-28,30-32H,5,7-9H2,1-3H3/b13-4+,15-6-/t11-,12+,14-,16+,18+,19+,21+,22-,23+,25?,26-/m0/s1
SMILES	C/C=C1C2=C\C(=O)OC[C@@H]3[C@@H](C)[C@@H](C[C@H]3[C@@H](C)CO)OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

MNX internals

InChI (mnx)	InChI=1/C26H36O12/c1-4-13-15-6-20(29)34-9-16-12(3)18(5-14(16)11(2)7-27)36-24(33)17(15)10-35-25(13)38-26-23(32)22(31)21(30)19(8-28)37-26/h4,6,10-12,14,16,18-19,21-23,25-28,30-32H,5,7-9H2,1-3H3/b13-4+,15-6-/t11-,12+,14-,16+,18+,19+,21+,22-,23+,25?,26-/m0/s1
SMILES (mnx)	[CH3:1]/[CH:4]=[C:13]1[C:15]2=[CH:6]\[C:20](=[O:29])[O:34][CH2:9][C@@H:16]3[C@@H:12]([CH3:3])[C@@H:18]([CH2:5][C@H:14]3[C@@H:11]([CH3:2])[CH2:7][OH:27])[O:36][C:24](=[O:33])[C:17]\2=[CH:10][O:35][CH:25]\1[O:38][C@H:26]1[C@H:23]([OH:32])[C@@H:22]([OH:31])[C@H:21]([OH:30])[C@@H:19]([CH2:8][OH:28])[O:37]1

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
hmdb:HMDB0038883 SIVWXOPASOMQQC-PANBKRDHSA-N	Sambacin (1R,8E,14S,15S,17R)-8-ethylidene-15-[(2R)-1-hydroxypropan-2-yl]-17-methyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,6,12-trioxatricyclo[12.2.1.0⁴,⁹]heptadeca-4,9-diene-3,11-dione 5-O-b-D-Xylopyranosyl-L-arabinose 5-O-beta-D-xylopyranosyl-L-arabinose
hmdb:HMDB38883	secondary/obsolete/fantasy identifier