Structure Database (LMSD)

Common Name
Coleone P
Systematic Name
Synonyms
LM ID
LMPR0104060001
Formula
C22H30O6
Exact Mass
Calculate m/z
390.20424
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Cycloaibetiane and Abeoabietaine diterpenoids [PR010406]

String Representations

InChiKey (Click to copy)
KRQFDWCFMSSEAM-LYDGKILTSA-N
InChi (Click to copy)
InChI=1S/C22H30O6/c1-10-9-22(10)18(27)12-13(15(25)19(22)28-11(2)23)21(5)8-6-7-20(3,4)17(21)16(26)14(12)24/h10,14,16-17,19,24,26H,6-9H2,1-5H3/t10-,14-,16+,17?,19-,21+,22+/m0/s1
SMILES (Click to copy)
C1C[C@]2(C)C3C(=O)[C@H](OC(=O)C)[C@@]4(C[C@]4([H])C)C(=O)C=3[C@H](O)[C@@H](O)C2C(C)(C)C1

Other Databases

CHEBI ID
178257
PubChem CID
42608209

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 381.90
Topological Polar Surface Area 100.90
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 2.82
Molar Refractivity 101.59

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Created at
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Updated at
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