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GD1a (homo sapiens)

PropertiesImage
MNX_IDMNXM8637 Image of MNXM8637
referencebiggM:gd1a_hs
formulaC67H111N4O39*
global charge-2
mol weight 
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@H]([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@H]([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 MNXM8637
SMILES (mnx)[C@@:1]1([13CH2:2][C@@H:6]2[C@H:9]([CH2:15][CH:23]3[C@H:28]([CH2:35][C:41]([CH3:48])=[CH2:49])[C@H:34]([CH2:40][O@:81]4[O:82][O@@:83]([O:87][OH:91])[O@@:84]([OH:88])[O@@:85]([O:89][O@@:92]5([O:95]([OH:98])=[O:99])[O:93][O@:96]([O:102]([O:103]([O:104][OH:105])[OH:107])[OH:106])[O:100]([O:108][O:109]([OH:110])=[O:111])[O@@:97]([OH:101])[O:94]5)[O:86]4[OH:90])[C@H:39]([CH3:47])[C@H:36]([CH2:42][OH:80])[CH2:29]3)[C@@H:14]([CH2:22][OH:79])[CH2:21][C@@H:16]([CH2:24][C@H:30]3[C@H:37]([CH2:44][OH:78])[CH2:43][C@H:50]([CH2:52][CH2:53][C@H:54]([C@H:55](/[CH:57]=[CH:60]/[CH2:63][CH2:64][CH2:65][CH2:66][CH2:67][CH2:68][NH:69][NH:70][NH:71][NH:72][O:73][O:74][OH:75])[CH3:58])[CH2:56][C:59](=[CH2:61])[CH3:62])[C@H:45]([CH3:51])[CH:38]3[CH3:46])[C@H:10]2[CH3:17])([C:5]([OH:76])=[O:77])[CH2:3][C@H:7]([C@@H:12]([C@H:19]([CH3:26])[CH2:27][CH3:33])[CH3:20])[C@H:11]([CH2:18][C:25](=[CH2:31])[CH3:32])[C@H:8]([CH3:13])[CH2:4]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)8
in models (compartimentalized) 15
Similar chemical compounds in external resources
IdentifierDescription

bigg.metabolite:gd1a_hs
biggM:gd1a_hs 		GD1a (homo sapiens)

biggM:M_gd1a_hs 		secondary/obsolete/fantasy identifier