Structure database (LMSD)

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LM IDLMSP0508AA01
Common Name-
Systematic NameGlcNAcβ1-4Manβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms-
Exact Mass
1064.6971 (neutral)    Calculate m/z:
FormulaC54H100N2O18
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGlcNAcβ1-3Manβ1-4Glc- (Arthro series) [SP0508]
PubChem CID44261948
InChIKeyFYUKXZXCRJNQJV-OSOICSTRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C54H100N2O18/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-38(61)37(56-42(6
2)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)35-69-53-48(67)46(65)51(40(33-58)71-5
3)74-54-49(68)47(66)50(41(34-59)72-54)73-52-43(55-36(3)60)45(64)44(63)39(32-57)7
0-52/h28,30,37-41,43-54,57-59,61,63-68H,4-27,29,31-35H2,1-3H3,(H,55,60)(H,56,62)
/b30-28+/t37-,38+,39?,40?,41?,43?,44+,45+,46+,47+,48?,49?,50+,51+,52-,53+,54-/m0
/s1
SMILES[C@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C
3NC(=O)C)[C@H](O)C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CC
CCCCCCCCCCC
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms74Rings3Aromatic Rings0Rotatable Bonds40
 van der Waals
Molecular Volume
1077.98Topological Polar
Surface Area
322.09Hydrogen
Bond Donors
12Hydrogen
Bond Acceptors
18
 logP9.19Molar
Refractivity
285.72