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N-acetylneuraminosyl-D-galactosyl-N-acetyl-D-galactosaminyl-(N-acetylneuraminosyl)-D-galactosyl-D-glucosylceramide dianion

PropertiesImage
MNX_IDMNXM1563985 Image of MNXM1563985
referencevmhM:gd1a_hs
vmhM:gd1a_hs
formulaC67H111N4O39*
global charge-2
mol weight1596.614
InChIKey 
InChI 
SMILES[*]C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O5)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC
MNX internals
InChI (mnx)InChI=1/C68H116N4O39/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34(83)33(69-29(2)79)28-100-62-51(93)50(92)54(41(26-77)103-62)105-64-53(95)60(111-68(66(98)99)21-36(85)44(71-31(4)81)58(109-68)47(89)38(87)23-74)55(42(27-78)104-64)106-61-45(72-32(5)82)56(48(90)39(24-75)101-61)107-63-52(94)59(49(91)40(25-76)102-63)110-67(65(96)97)20-35(84)43(70-30(3)80)57(108-67)46(88)37(86)22-73/h18-19,33-64,73-78,83-95H,6-17,20-28H2,1-5H3,(H,69,79)(H,70,80)(H,71,81)(H,72,82)(H,96,97)(H,98,99)/b19-18+/t33-,34+,35-,36-,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48-,49-,50+,51+,52+,53+,54+,55-,56+,57?,58?,59-,60+,61-,62+,63-,64-,67-,68-/m0/s1/i2+1 Image of MNXM1563985
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:34]([C@H:33]([CH2:28][O:100][C@H:62]1[C@H:51]([OH:93])[C@@H:50]([OH:92])[C@H:54]([O:105][C@H:64]2[C@H:53]([OH:95])[C@@H:60]([O:111][C@:68]3([C:66](=[O:98])[OH:99])[CH2:21][C@H:36]([OH:85])[C@@H:44]([NH:71][C:31]([CH3:4])=[O:81])[CH:58]([C@@H:47]([C@@H:38]([CH2:23][OH:74])[OH:87])[OH:89])[O:109]3)[C@@H:55]([O:106][C@H:61]3[C@H:45]([NH:72][C:32]([CH3:5])=[O:82])[C@@H:56]([O:107][C@H:63]4[C@H:52]([OH:94])[C@@H:59]([O:110][C@:67]5([C:65](=[O:96])[OH:97])[CH2:20][C@H:35]([OH:84])[C@@H:43]([NH:70][C:30]([CH3:3])=[O:80])[CH:57]([C@@H:46]([C@@H:37]([CH2:22][OH:73])[OH:86])[OH:88])[O:108]5)[C@@H:49]([OH:91])[C@@H:40]([CH2:25][OH:76])[O:102]4)[C@@H:48]([OH:90])[C@@H:39]([CH2:24][OH:75])[O:101]3)[C@@H:42]([CH2:27][OH:78])[O:104]2)[C@@H:41]([CH2:26][OH:77])[O:103]1)[NH:69][C:29]([13CH3:2])=[O:79])[OH:83]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)8
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

vmhM:gd1a_hs
vmhM:gd1a_hs
vmhmetabolite:gd1a_hs
vmhmetabolite:gd1a_hs 		N-acetylneuraminosyl-D-galactosyl-N-acetyl-D-galactosaminyl-(N-acetylneuraminosyl)-D-galactosyl-D-glucosylceramide dianion

vmhM:M_gd1a_hs 		secondary/obsolete/fantasy identifier