In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMSP0503AO08
Common Name	-
Systematic Name	GalNAcβ1-4(Galβ1-4GlcNAcβ1-3)Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms	-
Exact Mass	1567.9702 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C78H141N3O28
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	GalNAcβ1-4Galβ1-4Glc- (Ganglio series) [SP0503]
PubChem Compound ID (CID)	44260603
InChIKey	RVXVACWPURLPDY-HIKVRPDMSA-N
InChI	InChI=1S/C78H141N3O28/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 -76-68(98)66(96)71(56(46-85)104-76)107-78-69(99)73(72(57(47-86)105-78)108-74-59( 79-49(3)87)63(93)61(91)53(43-82)101-74)109-75-60(80-50(4)88)64(94)70(55(45-84)10 3-75)106-77-67(97)65(95)62(92)54(44-83)102-77/h19-20,39,41,51-57,59-78,82-86,89, 91-99H,5-18,21-38,40,42-48H2,1-4H3,(H,79,87)(H,80,88)(H,81,90)/b20-19-,41-39+/t5 1-,52+,53?,54?,55?,56?,57?,59?,60?,61-,62-,63+,64+,65-,66+,67?,68?,69?,70+,71+,7 2-,73+,74-,75-,76+,77-,78-/m0/s1
SMILES	CC(=O)NC1[C@@H](OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@@H]1O)O[C@H]1[ C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)C(CO)O[C@@H](O[C@@H]2C(CO)O[C@@H]( OC[C@H](NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]2 O)C1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 109 Rings 5 Aromatic Rings 0 Rotatable Bonds 56   van der Waals Molecular Volume 1562.08 Topological Polar Surface Area 493.40 Hydrogen Bond Donors 18 Hydrogen Bond Acceptors 28   logP 12.09 Molar Refractivity 414.76