In-Silico Structure database (LMISSD)

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LM IDLMSP0505CK02
Common Name-
Systematic NameGalβ1-3GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms-
Exact Mass
1765.9714 (neutral)    Calculate m/z:
FormulaC82H147N3O37
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem Compound ID (CID)44261469
InChIKeySYYLZWNHGZQKDV-YGQGMXAVSA-N
InChIInChI=1S/C82H147N3O37/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-54(95)85-
46(47(94)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)42-109-78-67(106)64(103)70(52
(40-90)116-78)117-81-68(107)74(60(99)50(38-88)113-81)122-77-56(84-45(5)93)73(120
-79-65(104)62(101)57(96)43(3)110-79)71(53(41-91)115-77)118-82-69(108)75(61(100)5
1(39-89)114-82)121-76-55(83-44(4)92)72(59(98)49(37-87)111-76)119-80-66(105)63(10
2)58(97)48(36-86)112-80/h32,34,43,46-53,55-82,86-91,94,96-108H,6-31,33,35-42H2,1
-5H3,(H,83,92)(H,84,93)(H,85,95)/b34-32+/t43?,46-,47+,48?,49?,50?,51?,52?,53?,55
?,56?,57+,58-,59+,60-,61-,62?,63-,64+,65-,66?,67?,68?,69?,70+,71+,72+,73+,74-,75
-,76-,77-,78+,79+,80-,81-,82-/m0/s1
SMILESCC1O[C@@H](O[C@@H]2[C@@H](O[C@H]3OC(CO)[C@@H](O)[C@@H](O[C@H]4OC(CO)[C@H](O)[C@@
H](O[C@H]5OC(CO)[C@@H](O)[C@@H](O)C5O)C4NC(C)=O)C3O)C(CO)O[C@H](O[C@@H]3[C@H](O)
C(CO)O[C@H](O[C@H]4C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CC
CCCCCCCCCCC)C(O)[C@@H]4O)C3O)C2NC(C)=O)[C@H](O)C(O)[C@H]1O
MS Spectra-     
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms122Rings7Aromatic Rings0Rotatable Bonds54
 van der Waals
Molecular Volume
1688.31Topological Polar
Surface Area
635.61Hydrogen
Bond Donors
23Hydrogen
Bond Acceptors
37
 logP9.02Molar
Refractivity
447.38