In-Silico Structure database (LMISSD)

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LM IDLMSP0503AE03
Common Name-
Systematic NameGlcNAcβ1-3Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms-
Exact Mass
1485.8919 (neutral)    Calculate m/z:
FormulaC72H131N3O28
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalNAcβ1-4Galβ1-4Glc- (Ganglio series) [SP0503]
PubChem Compound ID (CID)44260518
InChIKeyJSQCVOSAZXDWBD-YXOKUEEISA-N
InChIInChI=1S/C72H131N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-52(8
4)75-45(46(83)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)42-94-70-61(91)59(89)65(
50(40-79)98-70)101-71-62(92)60(90)64(51(41-80)99-71)100-69-54(74-44(4)82)66(56(8
6)48(38-77)96-69)102-72-63(93)67(57(87)49(39-78)97-72)103-68-53(73-43(3)81)58(88
)55(85)47(37-76)95-68/h33,35,45-51,53-72,76-80,83,85-93H,5-32,34,36-42H2,1-4H3,(
H,73,81)(H,74,82)(H,75,84)/b35-33+/t45-,46+,47?,48?,49?,50?,51?,53?,54?,55+,56-,
57-,58+,59+,60+,61?,62?,63?,64-,65+,66+,67-,68-,69-,70+,71-,72-/m0/s1
SMILESCC(=O)NC1[C@@H](OC(CO)[C@@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C(CO)O[C@@H](O[C@@H]2C(N
C(C)=O)[C@@H](OC(CO)[C@@H]2O)O[C@H]2C(CO)O[C@@H](O[C@@H]3C(CO)O[C@@H](OC[C@H](NC
(=O)CCCCCCCCCCCCCCCCCCC)[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 Atoms103Rings5Aromatic Rings0Rotatable Bonds51
 van der Waals
Molecular Volume
1460.92Topological Polar
Surface Area
493.40Hydrogen
Bond Donors
18Hydrogen
Bond Acceptors
28
 logP9.97Molar
Refractivity
387.15