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	LMSP0506AK03
Common Name	-
Systematic Name	GalNAcβ1-3Galα1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms	-
Exact Mass	1647.9447 (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	C78H141N3O33
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem Compound ID (CID)	44261894
InChIKey	NCOADQYAYVCUCF-JFUHXAKYSA-N
InChI	InChI=1S/C78H141N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(9 0)81-46(47(89)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)42-103-75-66(100)64(98)7 0(52(41-86)109-75)112-78-68(102)72(114-77-67(101)71(59(93)50(39-84)107-77)113-74 -55(79-44(3)87)61(95)57(91)48(37-82)105-74)60(94)53(110-78)43-104-73-56(80-45(4) 88)62(96)69(51(40-85)108-73)111-76-65(99)63(97)58(92)49(38-83)106-76/h33,35,46-5 3,55-78,82-86,89,91-102H,5-32,34,36-43H2,1-4H3,(H,79,87)(H,80,88)(H,81,90)/b35-3 3+/t46-,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-/m0/s1
SMILES	CC(=O)NC1[C@@H](OC(CO)[C@H](O)[C@@H]1O)O[C@@H]1C(O)[C@@H](O[C@@H]2C(O)[C@@H](OC( CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@@H] 2O)O[C@@H]2C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCC CCCC)C(O)[C@H]2O)OC(CO)[C@@H]1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 114 Rings 6 Aromatic Rings 0 Rotatable Bonds 54   van der Waals Molecular Volume 1596.31 Topological Polar Surface Area 574.62 Hydrogen Bond Donors 21 Hydrogen Bond Acceptors 33   logP 9.51 Molar Refractivity 422.83