In-Silico Structure database (LMISSD)

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LM IDLMSP0502AB03
Common Name-
Systematic NameGalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms-
Exact Mass
1282.8125 (neutral)    Calculate m/z:
FormulaC64H118N2O23
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalα1-4Galβ1-4Glc- (Globo series) [SP0502]
PubChem Compound ID (CID)44260174
InChIKeyRVUZWHFMFKLQMQ-YLGJJZLTSA-N
InChIInChI=1S/C64H118N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-48(7
3)66-42(43(72)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)40-82-62-55(79)53(77)58(4
6(38-69)85-62)87-63-56(80)54(78)59(47(39-70)86-63)88-64-57(81)60(51(75)45(37-68)
84-64)89-61-49(65-41(3)71)52(76)50(74)44(36-67)83-61/h32,34,42-47,49-64,67-70,72
,74-81H,4-31,33,35-40H2,1-3H3,(H,65,71)(H,66,73)/b34-32+/t42-,43+,44?,45?,46?,47
?,49?,50-,51-,52+,53+,54+,55?,56?,57?,58+,59-,60-,61-,62+,63-,64?/m0/s1
SMILESCC(=O)NC1[C@@H](O)[C@@H](O)C(CO)O[C@H]1O[C@@H]1C(O)[C@H](O[C@@H]2[C@H](O)C(O)[C@
@H](OC2CO)O[C@H]2[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@H](O)/C=
C/CCCCCCCCCCCCC)OC2CO)OC(CO)[C@@H]1O
MS Spectra-     
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms89Rings4Aromatic Rings0Rotatable Bonds47
 van der Waals
Molecular Volume
1282.57Topological Polar
Surface Area
403.31Hydrogen
Bond Donors
15Hydrogen
Bond Acceptors
23
 logP10.29Molar
Refractivity
339.87