Structure Database (LMSD)

O H H O O
Common Name
Sinulobatin A
Systematic Name
Synonyms
LM ID
LMPR0104410001
Formula
C22H30O3
Exact Mass
Calculate m/z
342.219495
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]
C20 isoprenoids (diterpenes) [PR0104]
Amphilectane, cycloamphilectane, adociane and neoamphilectane diterpenoids [PR010441]

String Representations

InChiKey (Click to copy)
GPKYQTWWGVHMSD-XYTVEFIISA-N
InChi (Click to copy)
InChI=1S/C22H30O3/c1-11(2)9-18-20-12(3)7-8-16-13(4)19(25-15(6)23)10-17(21(16)20)14(5)22(18)24/h9,13-14,17-20H,3,7-8,10H2,1-2,4-6H3/t13-,14-,17-,18+,19+,20+/m0/s1
SMILES (Click to copy)
[C@H]1(C)[C@]2([H])C[C@@H](OC(C)=O)[C@@H](C)C3=C2[C@]([H])(C(=C)CC3)[C@@H](/C=C(\C)/C)C1=O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Sinularia nanolobata (#668468)
Anthozoa (#6101)
Diterpenoids,
Nat Prod Rep, 1999

Other Databases

CHEBI ID
166680
PubChem CID
10427503

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 365.25
Topological Polar Surface Area 43.37
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 4.92
Molar Refractivity 99.32

Admin

Created at
-
Updated at
14th Jun 2021