Structure Database (LMSD)

Common Name
CDP-DG(18:1(9Z)/18:1(9Z))
Systematic Name
1,2-di-(9Z-octadecenoyl)-sn-glycero-3-cytidine-5'-diphosphate
Synonyms
  • CDP-DG(18:1/18:1)
  • CDP-DG(36:2)
  • CDP-DG(18:1/18:1)
LM ID
LMGP13010004
Formula
Exact Mass
Calculate m/z
1005.545598
Sum Composition
Abbrev Chains
CDP-DG 18:1/18:1
Status
Active

Classification

String Representations

InChiKey (Click to copy)
KISJWPWNABZPGN-RUNXRXMXSA-N
InChi (Click to copy)
InChI=1S/C48H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h13-16,35-36,40-41,45-47,54-55H,3-12,17-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/b15-13-,16-14-/t40-,41-,45-,46-,47-/m1/s1
SMILES (Click to copy)
O(C[C@@H]1[C@@H](O)[C@@H](O)[C@H](N2C(=O)N=C(N)C=C2)O1)P(OP(OC[C@]([H])(OC(CCCCCCCCC/C=C\CCCCCC)=O)COC(CCCCCCCCC/C=C\CCCCCC)=O)(=O)O)(=O)O

Other Databases

HMDB ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 68
Rings 2
Aromatic Rings 1
Rotatable Bonds 44
Van der Waals Molecular Volume 989.37
Topological Polar Surface Area 267.56
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 18
logP 13.47
Molar Refractivity 264.57

Admin

Created at
-
Updated at
25th Apr 2022
LIPID MAPS® abbreviations for glycerophospholipids (GP)

The LIPID MAPS® glycerophospholipid abbreviations (PC, PE, etc.) are used here to refer to species with one or two radyl side-chains where the structures of the side chains are indicated within parentheses in the 'Headgroup(sn1/sn2)' format (e.g. PC(16:0/18:1(9Z)). By default, R stereochemistry at the C-2 carbon of glycerol and attachment of the headgroup at the sn3 position is assumed. Also, acyl chains are assumed by default. The 'O-' prefix is used to indicate the presence of an alkyl ether substituent e.g. PC(O-16:0/18:1(9Z)), whereas the 'P-' prefix is used for the 1Z-alkenyl ether (Plasmalogen) substituent e.g. PC(P-16:0/18:1(9Z)).

For molecules with opposite (S) stereochemistry at C2 of the glycerol group and attachment of the headgroup at the sn1 position, the stereochemistry specification of [S] is appended to the abbreviation. The 'Headgroup(sn3/sn2)' abbreviation format is used.

For molecules with unknown stereochemistry at the C-2 carbon of the glycerol group, the stereochemistry specification of [U] is appended to the abbreviation and the structure is drawn with C-2 stereochemistry unspecified.