Structure Database (LMSD)

Common Name
Caesalpinin N
Systematic Name
Synonyms
LM ID
LMPR0104090002
Status
Active
Exact Mass
Calculate m/z
404.21989
Formula
C23H32O6
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
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]

String Representations

InChiKey (Click to copy)
UOELDQSKHYIUSX-SXODYGAESA-N
InChi (Click to copy)
InChI=1S/C23H32O6/c1-12(24)19-14-7-9-28-17(14)10-15-20(19)16(26)11-23(27)21(3,4)8-6-18(22(15,23)5)29-13(2)25/h7,9,15-16,18-20,26-27H,6,8,10-11H2,1-5H3/t15-,16-,18-,19+,20-,22-,23+/m0/s1
SMILES (Click to copy)
C1C[C@H](OC(=O)C)[C@]2(C)[C@@]3([H])CC4OC=CC=4[C@@H](C(=O)C)[C@]3([H])[C@@H](O)C[C@@]2(O)C1(C)C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Caesalpinia (#53845)
Magnoliopsida (#3398)
Diterpenoids.,
Nat Prod Rep, 2007
Pubmed ID: 18033582

Other Databases

CHEBI ID
187343
PubChem CID
42608213

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 1
Rotatable Bonds 3
Van der Waals Molecular Volume 388.30
Topological Polar Surface Area 96.97
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 3.85
Molar Refractivity 106.60

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Updated at
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