Structure Database (LMSD)

OH O OH O
Common Name
(R)-2-trans-abscisic acid
Systematic Name
(2E,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
Synonyms
  • (7E,9E)-(6R)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid
LM ID
LMPR0103050012
Formula
C15H20O4
Exact Mass
Calculate m/z
264.13616
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Cyclofarnesane sesquiterpenoids [PR010305]

String Representations

InChiKey (Click to copy)
JLIDBLDQVAYHNE-XQFZKXHBSA-N
InChi (Click to copy)
InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m0/s1
SMILES (Click to copy)
C1C(=O)C=C(C)[C@@](O)(/C=C/C(/C)=C/C(O)=O)C1(C)C

References

Other Databases

CHEBI ID
18657
PubChem CID
636693

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 1
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 277.66
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 2.54
Molar Refractivity 73.16

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Created at
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Updated at
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