Structure Database (LMSD)

Common Name
ent-pimara-8(14)-15-dien-19-oic acid
Systematic Name
Synonyms
LM ID
LMPR0104080012
Formula
C20H30O2
Exact Mass
Calculate m/z
302.22458
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]
Pimarane diterpenoids [PR010408]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Herbertus sakuraii (#280633)
Jungermanniopsida (#186771)
Herbertane-type sesquiterpenoids from the liverwort Herbertus sakuraii.,
Phytochemistry, 2000
Pubmed ID: 11142851

String Representations

InChiKey (Click to copy)
MHVJRKBZMUDEEV-NKBYQBPKSA-N
InChi (Click to copy)
InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15?,16?,18-,19-,20+/m0/s1
SMILES (Click to copy)
C1CC[C@@](C)(C(O)=O)C2CCC3=C[C@](C=C)(C)CCC3[C@]12C

Other Databases

PubChem CID
101937505

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 327.14
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.21
Molar Refractivity 89.54

Admin

Created at
8th Dec 2020
Updated at
8th Dec 2020