In-Silico Structure database (LMISSD)

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LM IDLMSP0505DM08
Common Name-
Systematic NameGalα1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms-
Exact Mass
1323.8642 (neutral)    Calculate m/z:
FormulaC68H125NO23
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem Compound ID (CID)44261659
InChIKeyUNXJZSAESVCTLV-MNDCLXDHSA-N
InChIInChI=1S/C68H125NO23/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-
34-36-38-40-52(75)69-46(47(74)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)45-85-65-
59(82)57(80)62(51(44-73)89-65)90-67-60(83)64(55(78)49(42-71)87-67)92-68-61(84)63
(54(77)50(43-72)88-68)91-66-58(81)56(79)53(76)48(41-70)86-66/h17-18,37,39,46-51,
53-68,70-74,76-84H,3-16,19-36,38,40-45H2,1-2H3,(H,69,75)/b18-17-,39-37+/t46-,47+
,48?,49?,50?,51?,53-,54-,55-,56-,57+,58?,59?,60?,61?,62+,63-,64-,65+,66?,67-,68?
/m0/s1
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@
H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3O)C2O)[
C@H](O)C1O)[C@H](O)/C=C/CCCCCCCCCCCCC
MS Spectra-     
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms92Rings4Aromatic Rings0Rotatable Bonds51
 van der Waals
Molecular Volume
1340.77Topological Polar
Surface Area
394.44Hydrogen
Bond Donors
15Hydrogen
Bond Acceptors
23
 logP12.26Molar
Refractivity
355.88