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a ganglioside GP1calpha (d18:1(4E))

PropertiesImage
MNX_IDMNXM162653 Image of MNXM162653
referencechebi:87802
formulaC100H159N7O63*
global charge-5
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@]4(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)[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](CO)O[C@]4(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@@H](CO)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)O4)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC
MNX internals
InChI (mnx)InChI=1/C101H167N7O63/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-46(124)45(102-38(2)117)36-154-89-75(141)74(140)78(58(34-115)157-89)160-91-77(143)87(171-101(96(152)153)27-51(129)65(107-43(7)122)85(169-101)72(138)57(33-114)164-99(94(148)149)25-49(127)64(106-42(6)121)84(168-99)71(137)56(32-113)163-98(93(146)147)24-48(126)62(104-40(4)119)82(166-98)68(134)53(131)29-110)79(59(35-116)158-91)161-88-66(108-44(8)123)80(73(139)60(159-88)37-155-97(92(144)145)23-47(125)61(103-39(3)118)81(165-97)67(133)52(130)28-109)162-90-76(142)86(70(136)55(31-112)156-90)170-100(95(150)151)26-50(128)63(105-41(5)120)83(167-100)69(135)54(132)30-111/h21-22,45-91,109-116,124-143H,9-20,23-37H2,1-8H3,(H,102,117)(H,103,118)(H,104,119)(H,105,120)(H,106,121)(H,107,122)(H,108,123)(H,144,145)(H,146,147)(H,148,149)(H,150,151)(H,152,153)/b22-21+/t45-,46+,47-,48-,49-,50-,51-,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70-,71+,72+,73-,74+,75+,76+,77+,78+,79-,80+,81+,82+,83+,84+,85+,86-,87+,88-,89+,90-,91-,97+,98+,99+,100-,101-/m0/s1/i2+1 Image of MNXM162653
SMILES (mnx)[CH3:1][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20]/[CH:21]=[CH:22]/[C@H:46]([C@H:45]([CH2:36][O:154][C@H:89]1[C@H:75]([OH:141])[C@@H:74]([OH:140])[C@H:78]([O:160][C@H:91]2[C@H:77]([OH:143])[C@@H:87]([O:171][C@:101]3([C:96](=[O:152])[OH:153])[CH2:27][C@H:51]([OH:129])[C@@H:65]([N:107]=[C:43]([CH3:7])[OH:122])[C@H:85]([C@@H:72]([C@@H:57]([CH2:33][OH:114])[O:164][C@:99]4([C:94](=[O:148])[OH:149])[CH2:25][C@H:49]([OH:127])[C@@H:64]([N:106]=[C:42]([CH3:6])[OH:121])[C@H:84]([C@@H:71]([C@@H:56]([CH2:32][OH:113])[O:163][C@:98]5([C:93](=[O:146])[OH:147])[CH2:24][C@H:48]([OH:126])[C@@H:62]([N:104]=[C:40]([CH3:4])[OH:119])[C@H:82]([C@@H:68]([C@@H:53]([CH2:29][OH:110])[OH:131])[OH:134])[O:166]5)[OH:137])[O:168]4)[OH:138])[O:169]3)[C@@H:79]([O:161][C@H:88]3[C@H:66]([N:108]=[C:44]([CH3:8])[OH:123])[C@@H:80]([O:162][C@H:90]4[C@H:76]([OH:142])[C@@H:86]([O:170][C@:100]5([C:95](=[O:150])[OH:151])[CH2:26][C@H:50]([OH:128])[C@@H:63]([N:105]=[C:41]([CH3:5])[OH:120])[C@H:83]([C@@H:69]([C@@H:54]([CH2:30][OH:111])[OH:132])[OH:135])[O:167]5)[C@@H:70]([OH:136])[C@@H:55]([CH2:31][OH:112])[O:156]4)[C@@H:73]([OH:139])[C@@H:60]([CH2:37][O:155][C@:97]4([C:92](=[O:144])[OH:145])[CH2:23][C@H:47]([OH:125])[C@@H:61]([N:103]=[C:39]([CH3:3])[OH:118])[C@H:81]([C@@H:67]([C@@H:52]([CH2:28][OH:109])[OH:130])[OH:133])[O:165]4)[O:159]3)[C@@H:59]([CH2:35][OH:116])[O:158]2)[C@@H:58]([CH2:34][OH:115])[O:157]1)[N:102]=[C:38]([13CH3:2])[OH:117])[OH:124]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 4
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:87802
chebi:87802 		a ganglioside GP1calpha (d18:1(4E))
alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-Neu5Ac-(2->6)]-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(5-)
ganglioside GP1c alpha(5-)
ganglioside GP1calpha(5-)

bigg.metabolite:gp1calpha_cho
biggM:gp1calpha_cho 		GP1c alpha

SLM:000489922
slm:000489922 		Ganglioside GP1c alpha (d18:1(4E))
GP1c alpha(d18:1(4E))
Ganglioside GP1c alpha (d18:1(4E))
alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-[alpha-N-acetylneuraminosyl-(2->6)]-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-sphing-4-enine
alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-[alpha-N-acetylneuraminosyl-(2->6)]-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide

CHEBI:88004
chebi:88004 		alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-Neu5Ac-(2->6)]-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside
GP1calpha
alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-[alpha-N-acetylneuraminosyl-(2->6)]-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphing-4-enine
ganglioside GP1calpha

biggM:M_gp1calpha_cho 		secondary/obsolete/fantasy identifier