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NeuAcalpha2-3Galbeta1-4GlcCer (d18:0/15Z-24:1)

PropertiesImage
MNX_IDMNXM54578 Image of MNXM54578
referenceglycosphingo:YMCDOXNQLVDSQL_LIYWOJMESA_M
formulaC65H119N2O21
global charge-1
mol weight1264.66
InChIKeyYMCDOXNQLVDSQL-LIYWOJMESA-M
InChIInChI=1S/C65H120N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-52(75)67-46(47(72)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-83-62-57(79)56(78)59(51(43-70)85-62)86-63-58(80)61(55(77)50(42-69)84-63)88-65(64(81)82)40-48(73)53(66-45(3)71)60(87-65)54(76)49(74)41-68/h18-19,46-51,53-63,68-70,72-74,76-80H,4-17,20-44H2,1-3H3,(H,66,71)(H,67,75)(H,81,82)/p-1/b19-18-/t46-,47+,48-,49+,50+,51+,53+,54+,55-,56+,57+,58+,59+,60+,61-,62+,63-,65-/m0/s1
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCC(=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](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)CCCCCCCCCCCCCCC
MNX internals
InChI (mnx)InChI=1/C65H120N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-52(75)67-46(47(72)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-83-62-57(79)56(78)59(51(43-70)85-62)86-63-58(80)61(55(77)50(42-69)84-63)88-65(64(81)82)40-48(73)53(66-45(3)71)60(87-65)54(76)49(74)41-68/h18-19,46-51,53-63,68-70,72-74,76-80H,4-17,20-44H2,1-3H3,(H,66,71)(H,67,75)(H,81,82)/b19-18-/t46-,47+,48-,49+,50+,51+,53+,54+,55-,56+,57+,58+,59+,60+,61-,62+,63-,65-/m0/s1 Image of MNXM54578
SMILES (mnx)[CH3:1][CH2:4][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16]/[CH:18]=[CH:19]\[CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][C:52](=[N:67][C@@H:46]([CH2:44][O:83][C@H:62]1[C@H:57]([OH:79])[C@@H:56]([OH:78])[C@H:59]([O:86][C@H:63]2[C@H:58]([OH:80])[C@@H:61]([O:88][C@:65]3([C:64](=[O:81])[OH:82])[CH2:40][C@H:48]([OH:73])[C@@H:53]([N:66]=[C:45]([CH3:3])[OH:71])[C@H:60]([C@@H:54]([C@@H:49]([CH2:41][OH:68])[OH:74])[OH:76])[O:87]3)[C@@H:55]([OH:77])[C@@H:50]([CH2:42][OH:69])[O:84]2)[C@@H:51]([CH2:43][OH:70])[O:85]1)[C@@H:47]([CH2:38][CH2:36][CH2:34][CH2:32][CH2:30][CH2:28][CH2:26][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH2:5][CH3:2])[OH:72])[OH:75]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription
glycosphingo:YMCDOXNQLVDSQL_LIYWOJMESA_M
YMCDOXNQLVDSQL-LIYWOJMESA-M 		NeuAcalpha2-3Galbeta1-4GlcCer (d18:0/15Z-24:1)
hmdb:HMDB0011924
YMCDOXNQLVDSQL-NEEOLJHUSA-N 		Ganglioside GM3 (d18:0/24:1(15Z))
(2S,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(15Z)-tetracos-15-enamido]octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
(2S,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-{[(15Z)-1-hydroxytetracos-15-en-1-ylidene]amino}octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

SLM:000775950
slm:000775950
YMCDOXNQLVDSQL-LIYWOJMESA-M 		Ganglioside GM3 (d18:0/24:1(15Z))
GM3 (d18:0/24:1(15Z))
alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-(15Z-tetracosenoyl)-sphinganine

hmdb:HMDB11924 		secondary/obsolete/fantasy identifier