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

**This is a beta version of MetaNetX/MNXref, MNXref identifiers may not be final**

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17-[(6-O-acetyl-beta-D-glucosyl-(1->2)-6-O-acetyl-beta-D-glucosyl)oxy]-oleate-6-O-acetyl-beta-D-glucosyl-(1->2)-6-O-acetyl-beta-D-glucoside

	Properties	Image
MNX_ID	MNXM1586651
reference	chebi:235373
formula	C₅₀H₈₂O₂₇
global charge	0
mol weight	1115.179
InChIKey	XHCWWGGCMHXKCH-IMJVEFGTSA-N
InChI	InChI=1S/C50H82O27/c1-25(70-49-45(41(62)37(58)32(73-49)23-68-28(4)53)76-47-43(64)39(60)35(56)30(71-47)21-66-26(2)51)19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-34(55)75-50-46(42(63)38(59)33(74-50)24-69-29(5)54)77-48-44(65)40(61)36(57)31(72-48)22-67-27(3)52/h6-7,25,30-33,35-50,56-65H,8-24H2,1-5H3/b7-6-/t25?,30-,31-,32-,33-,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,47+,48+,49-,50-/m1/s1
SMILES	CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)CCCCCC/C=C\CCCCCCCC(=O)O[C@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](COC(C)=O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

MNX internals

InChI (mnx)	InChI=1/C50H82O27/c1-25(70-49-45(41(62)37(58)32(73-49)23-68-28(4)53)76-47-43(64)39(60)35(56)30(71-47)21-66-26(2)51)19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-34(55)75-50-46(42(63)38(59)33(74-50)24-69-29(5)54)77-48-44(65)40(61)36(57)31(72-48)22-67-27(3)52/h6-7,25,30-33,35-50,56-65H,8-24H2,1-5H3/b7-6-/t25?,30-,31-,32-,33-,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,47+,48+,49-,50-/m1/s1
SMILES (mnx)	[CH3:1][CH:25]([CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9]/[CH:7]=[CH:6]\[CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][C:34](=[O:55])[O:75][C@@H:50]1[C@H:46]([O:77][C@H:48]2[C@H:44]([OH:65])[C@@H:40]([OH:61])[C@H:36]([OH:57])[C@@H:31]([CH2:22][O:67][C:27]([CH3:3])=[O:52])[O:72]2)[C@@H:42]([OH:63])[C@H:38]([OH:59])[C@@H:33]([CH2:24][O:69][C:29]([CH3:5])=[O:54])[O:74]1)[O:70][C@H:49]1[C@H:45]([O:76][C@H:47]2[C@H:43]([OH:64])[C@@H:39]([OH:60])[C@H:35]([OH:56])[C@@H:30]([CH2:21][O:66][C:26]([CH3:2])=[O:51])[O:71]2)[C@@H:41]([OH:62])[C@H:37]([OH:58])[C@@H:32]([CH2:23][O:68][C:28]([CH3:4])=[O:53])[O:73]1

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:235373 chebi:235373 XHCWWGGCMHXKCH-IMJVEFGTSA-N	17-[(6-O-acetyl-beta-D-glucosyl-(1->2)-6-O-acetyl-beta-D-glucosyl)oxy]-oleate-6-O-acetyl-beta-D-glucosyl-(1->2)-6-O-acetyl-beta-D-glucoside (9Z)-17-[(6-O-acetyl-beta-D-glucosyl-(1->2)-6-O-acetyl-beta-D-glucosyl)oxy]-octadecenoate-6-O-acetyl-beta-D-glucosyl-(1->2)-6-O-acetyl-beta-D-glucoside 17-hydroxyoleate tetra-acetylated disophoroside tetraAc bolaform sophorolipid (C18:1(9Z), omega-1-OH)