Structure Database (LMSD)

Common Name
Nerolidyl diphosphate
Systematic Name
Nerolidyl pyrophosphate
Synonyms
LM ID
LMPR0103010003
Status
Active
Exact Mass
Calculate m/z
382.131031
Formula
C15H28O7P2
Show lipids differing only in stereochemistry/bond geometry
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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

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Acyclic farnesane sesquiterpenoids [PR010301]

String Representations

InChiKey (Click to copy)
SDXCRASCLFBFND-SDNWHVSQSA-N
InChi (Click to copy)
InChI=1S/C15H28O7P2/c1-6-15(5,21-24(19,20)22-23(16,17)18)12-8-11-14(4)10-7-9-13(2)3/h6,9,11H,1,7-8,10,12H2,2-5H3,(H,19,20)(H2,16,17,18)/b14-11+
SMILES (Click to copy)
C(=C)C(OP(=O)(O)OP(O)(=O)O)(C)CC/C=C(\C)/CC/C=C(\C)/C

References

Other Databases

KEGG ID
C06111
CHEBI ID
7525
PubChem CID
5280900

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 0
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 361.33
Topological Polar Surface Area 113.29
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 5.43
Molar Refractivity 94.40

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Created at
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Updated at
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