Structure Database (LMSD)

Common Name
Presqualene diphosphate
Systematic Name
Presqualene diphosphate
Synonyms
LM ID
LMPR0106010003
Status
Active
Exact Mass
Calculate m/z
586.318831
Formula


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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)
ATZKAUGGNMSCCY-VVFNRDJMSA-N
InChi (Click to copy)
InChI=1S/C30H52O7P2/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-36-39(34,35)37-38(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H,34,35)(H2,31,32,33)/b25-17+,26-19+,27-21+/t28-,29-,30-/m1/s1
SMILES (Click to copy)
[C@@]1([H])(COP(=O)(O)OP(=O)(O)O)[C@]([C@]1([H])/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C)(C)CC/C=C(\C)/CC/C=C(\C)/C

References

Other Databases

KEGG ID
HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 1
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 603.19
Topological Polar Surface Area 113.29
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 10.15
Molar Refractivity 161.14

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Created at
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Updated at
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