Structure Database (LMSD)

Common Name
KDN-lactotetraosylceramide(d18:1/24:1(15Z))
Systematic Name
KDNα2-3Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0601EB07
Formula
C77H138N2O31
Exact Mass
Calculate m/z
1586.928363
Sum Composition
Hex(3)-HexNAc-KDN-Cer 42:2;O2
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Acidic glycosphingolipids [SP06]
Gangliosides [SP0601]

String Representations

InChiKey (Click to copy)
HQXNWZRTQHVHRV-QJGCKOBUSA-N
InChi (Click to copy)
InChI=1S/C77H138N2O31/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-56(89)79-48(49(86)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)46-101-73-64(96)63(95)67(55(45-84)105-73)106-74-65(97)69(61(93)53(43-82)103-74)108-72-57(78-47(3)85)68(60(92)52(42-81)102-72)107-75-66(98)71(62(94)54(44-83)104-75)110-77(76(99)100)40-50(87)58(90)70(109-77)59(91)51(88)41-80/h18-19,36,38,48-55,57-75,80-84,86-88,90-98H,4-17,20-35,37,39-46H2,1-3H3,(H,78,85)(H,79,89)(H,99,100)/b19-18-,38-36+/t48-,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-,77-/m0/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44262762

Calculated Physicochemical Properties

Heavy Atoms 110
Rings 5
Aromatic Rings 0
Rotatable Bonds 56
Van der Waals Molecular Volume 1560.15
Topological Polar Surface Area 542.06
Hydrogen Bond Donors 20
Hydrogen Bond Acceptors 31
logP 10.66
Molar Refractivity 411.64

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Created at
-
Updated at
26th Jul 2021