In-Silico Structure database (LMISSD)

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LM IDLMSP0502AD02
Common Name-
Systematic NameGalNAcβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms-
Exact Mass
1457.8606 (neutral)    Calculate m/z:
FormulaC70H127N3O28
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalα1-4Galβ1-4Glc- (Globo series) [SP0502]
PubChem Compound ID (CID)44260189
InChIKeyHIWVALQMJZYGNZ-OCHMLHLXSA-N
InChIInChI=1S/C70H127N3O28/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-50(82)73-4
3(44(81)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-92-68-59(89)57(87)62(48(38-
77)96-68)98-69-60(90)58(88)63(49(39-78)97-69)99-70-61(91)65(55(85)47(37-76)95-70
)101-67-52(72-42(4)80)64(54(84)46(36-75)94-67)100-66-51(71-41(3)79)56(86)53(83)4
5(35-74)93-66/h31,33,43-49,51-70,74-78,81,83-91H,5-30,32,34-40H2,1-4H3,(H,71,79)
(H,72,80)(H,73,82)/b33-31+/t43-,44+,45?,46?,47?,48?,49?,51?,52?,53-,54-,55-,56+,
57+,58+,59?,60?,61?,62+,63-,64+,65-,66-,67-,68+,69-,70?/m0/s1
SMILESCC(=O)NC1[C@@H](OC(CO)[C@H](O)[C@@H]1O)O[C@@H]1C(NC(C)=O)[C@@H](OC(CO)[C@@H]1O)O
[C@H]1[C@@H](O)C(CO)O[C@@H](O[C@H]2C(CO)O[C@@H](O[C@@H]3C(CO)O[C@@H](OC[C@H](NC(
=O)CCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]3O)C(O)[C@H]2O)C1O
MS Spectra-     
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms101Rings5Aromatic Rings0Rotatable Bonds49
 van der Waals
Molecular Volume
1426.32Topological Polar
Surface Area
493.40Hydrogen
Bond Donors
18Hydrogen
Bond Acceptors
28
 logP9.19Molar
Refractivity
377.91