In-Silico Structure database (LMISSD)

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LM IDLMSP0506AD06
Common Name-
Systematic NameGalNAcα1-3GalNAcβ1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms-
Exact Mass
1569.9858 (neutral)    Calculate m/z:
FormulaC78H143N3O28
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem Compound ID (CID)44261865
InChIKeyBSWZWDPWTREUFA-YIRKBAQMSA-N
InChIInChI=1S/C78H143N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-3
4-36-38-40-42-58(90)81-51(52(89)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-100
-76-67(97)66(96)70(57(47-86)105-76)106-77-69(99)73(64(94)56(46-85)103-77)109-78-
68(98)72(63(93)55(45-84)104-78)108-75-60(80-50(4)88)71(62(92)54(44-83)102-75)107
-74-59(79-49(3)87)65(95)61(91)53(43-82)101-74/h39,41,51-57,59-78,82-86,89,91-99H
,5-38,40,42-48H2,1-4H3,(H,79,87)(H,80,88)(H,81,90)/b41-39+/t51-,52+,53?,54?,55?,
56?,57?,59?,60?,61-,62-,63-,64-,65+,66+,67?,68?,69?,70+,71+,72-,73-,74?,75-,76+,
77-,78?/m0/s1
SMILESCC(=O)NC1[C@@H](O[C@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)[C@@H](O)C(CO)O[C@H]1O[C@
H]1[C@@H](O)C(CO)O[C@H](O[C@H]2[C@@H](O)C(CO)O[C@@H](O[C@@H]3C(CO)O[C@@H](OC[C@H
](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]3O)C2O)C1O
MS Spectra-     
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms109Rings5Aromatic Rings0Rotatable Bonds57
 van der Waals
Molecular Volume
1564.72Topological Polar
Surface Area
493.40Hydrogen
Bond Donors
18Hydrogen
Bond Acceptors
28
 logP12.31Molar
Refractivity
414.85