Structure Database (LMSD)

Common Name
terpentedienyl diphosphate
Systematic Name
(2E)-3-methyl-5-[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate
Synonyms
LM ID
LMPR0104040003
Status
Active
Exact Mass
Calculate m/z
450.193631
Formula
C20H36O7P2
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Colensane and clerodane diterpenoids [PR010404]

String Representations

InChiKey (Click to copy)
LKJRXYMJDDAXEN-LENLPTBCSA-N
InChi (Click to copy)
InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18H,6,8-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18+,19-,20-/m1/s1
SMILES (Click to copy)
[C@@]12([H])[C@](C)(CC[C@@H](C)[C@@]1(C)CC/C(/C)=C/COP(O)(OP(O)(O)=O)=O)C(C)=CCC2

References

Other Databases

CHEBI ID
50303
PubChem CID
24883440

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 2
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 425.75
Topological Polar Surface Area 113.29
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 6.53
Molar Refractivity 113.07

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Created at
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Updated at
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