Structure Database (LMSD)

Common Name
Kagimminol B
Systematic Name
Synonyms
LM ID
LMPR0104190004
Formula
C22H34O6
Exact Mass
Calculate m/z
394.23554
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]
Cembrane diterpenoids [PR010419]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unclassified Okeania (#2634635)
Cyanophyceae (#3028117)
Kagimminols A and B, Cembrene-Type Diterpenes from an Okeania sp. Marine Cyanobacterium.,
J Nat Prod, 2024
Pubmed ID: 38381613

String Representations

InChiKey (Click to copy)
WPPOCVDQKMEVHS-ZCLVTMDFSA-N
InChi (Click to copy)
InChI=1S/C22H34O6/c1-14(2)17-10-9-15(3)8-7-11-21(5,26)19(24)12-20(25)22(6,27)13-18(17)28-16(4)23/h9-10,12,14,18,24,26-27H,7-8,11,13H2,1-6H3/b15-9+,17-10-,19-12-/t18-,21+,22-/m0/s1
SMILES (Click to copy)
C1CC[C@](O)(C)C(O)=CC(=O)[C@@](C)(O)C[C@H](OC(=O)C)C(C(C)C)=CC=C1C

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 1
Aromatic Rings
Rotatable Bonds 3
Van der Waals Molecular Volume 416.34
Topological Polar Surface Area 104.06
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 4.39
Molar Refractivity 109.20

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Created at
15th Mar 2024
Updated at
15th Mar 2024