In-Silico Structure Database (LMISSD)
Systematic Name
Galα1-3Galα1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
LM ID
LMSP0502AW07
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1781.991419
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502]
String Representations
InChiKey (Click to copy)
YMQAPHRASFDZPE-NWBSDXTHSA-N
InChi (Click to copy)
InChI=1S/C84H151NO38/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-56(94)85-47(48(93)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)46-110-78-66(104)63(101)72(54(44-91)116-78)118-80-67(105)64(102)73(55(45-92)117-80)119-81-68(106)75(59(97)50(40-87)112-81)121-83-70(108)77(61(99)52(42-89)114-83)123-84-71(109)76(60(98)53(43-90)115-84)122-82-69(107)74(58(96)51(41-88)113-82)120-79-65(103)62(100)57(95)49(39-86)111-79/h17-18,35,37,47-55,57-84,86-93,95-109H,3-16,19-34,36,38-46H2,1-2H3,(H,85,94)/b18-17-,37-35+/t47-,48+,49?,50?,51?,52?,53?,54?,55?,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?,83?,84?/m0/s1
SMILES (Click to copy)
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](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@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)C5O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)[C@H](O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
123
Rings
7
Aromatic Rings
0
Rotatable Bonds
58
Van der Waals Molecular Volume
1712.34
Topological Polar Surface Area
638.10
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
38
logP
10.10
Molar Refractivity
453.69