Structure Database (LMSD)

Common Name
cis-vaccenoyl CoA
Systematic Name
R-(11Z-octadecenoyl) CoA
Synonyms
LM ID
LMFA07050003
Status
Active
Exact Mass
Calculate m/z
1031.360534
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
HEJOXXLSCAQQGQ-SAIINBSPSA-N
InChi (Click to copy)
InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,26-28,32-34,38,49-50H,4-8,11-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b10-9-/t28-,32-,33-,34+,38-/m1/s1
SMILES (Click to copy)
O=C(SCCNC(=O)CCNC([C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O1)N1C=NC2C(N)=NC=NC1=2)=O)CCCCCCCCC/C=C\CCCCCC

References

Other Databases

HMDB ID
CHEBI ID
PubChem CID
SwissLipids ID

Calculated Physicochemical Properties

Heavy Atoms 67
Rings 3
Aromatic Rings 2
Rotatable Bonds 35
Van der Waals Molecular Volume 907.69
Topological Polar Surface Area 365.70
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 24
logP 7.95
Molar Refractivity 250.50

Reactions

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Reactions graph legend

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Created at
-
Updated at
25th Apr 2022