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9-O-Acetylated GD3

PropertiesImage
MNX_IDMNXM1584630 Image of MNXM1584630
referencevmhM:oagd3_hs
vmhM:oagd3_hs
formulaC56H93N3O30
global charge-2
mol weight1288.351
InChIKeyODBNHBMRTCHJEH-INHQMXBBSA-L
InChIInChI=1S/C56H95N3O30/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32(67)31(57-27(2)63)25-82-51-45(75)44(74)47(38(24-62)84-51)85-52-46(76)50(42(72)36(22-60)83-52)89-56(54(79)80)21-34(69)40(59-29(4)65)49(88-56)43(73)37(23-61)86-55(53(77)78)20-33(68)39(58-28(3)64)48(87-55)41(71)35(70)26-81-30(5)66/h18-19,31-52,60-62,67-76H,6-17,20-26H2,1-5H3,(H,57,63)(H,58,64)(H,59,65)(H,77,78)(H,79,80)/p-2/b19-18+/t31-,32+,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,55?,56?/m0/s1
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC1OC(CO)C(OC2OC(CO)C(O)C(OC3(C(=O)[O-])CC(O)C(NC(C)=O)C(C(O)C(CO)OC4(C(=O)[O-])CC(O)C(NC(C)=O)C(C(O)C(O)COC(C)=O)O4)O3)C2O)C(O)C1O)NC(C)=O
MNX internals
InChI (mnx)InChI=1/C56H95N3O30/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32(67)31(57-27(2)63)25-82-51-45(75)44(74)47(38(24-62)84-51)85-52-46(76)50(42(72)36(22-60)83-52)89-56(54(79)80)21-34(69)40(59-29(4)65)49(88-56)43(73)37(23-61)86-55(53(77)78)20-33(68)39(58-28(3)64)48(87-55)41(71)35(70)26-81-30(5)66/h18-19,31-52,60-62,67-76H,6-17,20-26H2,1-5H3,(H,57,63)(H,58,64)(H,59,65)(H,77,78)(H,79,80)/b19-18+/t31-,32+,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,55?,56?/m0/s1 Image of MNXM1584630
SMILES (mnx)[CH3:1][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]/[CH:18]=[CH:19]/[C@H:32]([C@H:31]([CH2:25][O:82][CH:51]1[CH:45]([OH:75])[CH:44]([OH:74])[CH:47]([O:85][CH:52]2[CH:46]([OH:76])[CH:50]([O:89][C:56]3([C:54](=[O:79])[OH:80])[CH2:21][CH:34]([OH:69])[CH:40]([NH:59][C:29]([CH3:4])=[O:65])[CH:49]([CH:43]([CH:37]([CH2:23][OH:61])[O:86][C:55]4([C:53](=[O:77])[OH:78])[CH2:20][CH:33]([OH:68])[CH:39]([NH:58][C:28]([CH3:3])=[O:64])[CH:48]([CH:41]([CH:35]([CH2:26][O:81][C:30]([CH3:5])=[O:66])[OH:70])[OH:71])[O:87]4)[OH:73])[O:88]3)[CH:42]([OH:72])[CH:36]([CH2:22][OH:60])[O:83]2)[CH:38]([CH2:24][OH:62])[O:84]1)[NH:57][C:27]([CH3:2])=[O:63])[OH:67]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

vmhM:oagd3_hs
vmhM:oagd3_hs
vmhmetabolite:oagd3_hs
vmhmetabolite:oagd3_hs
ODBNHBMRTCHJEH-INHQMXBBSA-L 		9-O-Acetylated GD3
6-[3-(Acetyloxy)-1,2-dihydroxypropyl]-2-[(1-{6-carboxy-6-[(2-{[4,5-dihydroxy-6-({3-hydroxy-2-[(1-hydroxyethylidene)amino]octadec-4-en-1-yl}oxy)-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl}-1,3-dihydroxypropan-2-yl)oxy]-4-hydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylate

vmhM:M_oagd3_hs 		secondary/obsolete/fantasy identifier