Structure Database (LMSD)

HO HO HO OH
Common Name
Mastigophorene C
Systematic Name
Synonyms
LM ID
LMPR0103160013
Formula
C30H42O4
Exact Mass
Calculate m/z
466.30831
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]
C15 isoprenoids (sesquiterpenes) [PR0103]
Herbertane sesquiterpenoids [PR010316]

String Representations

InChiKey (Click to copy)
MCXRIDOZKCUBHM-LOYHVIPDSA-N
InChi (Click to copy)
InChI=1S/C30H42O4/c1-18-14-21(29(6)12-8-10-27(29,2)3)26(34)24(32)20(18)15-19-16-22(25(33)23(31)17-19)30(7)13-9-11-28(30,4)5/h14,16-17,31-34H,8-13,15H2,1-7H3/t29-,30-/m1/s1
SMILES (Click to copy)
C1(O)C(CC2=CC(O)=C(O)C([C@@]3(C)CCCC3(C)C)=C2)=C(C)C=C([C@@]2(C)CCCC2(C)C)C=1O

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

Other Databases

PubChem CID
10253995

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 475.64
Topological Polar Surface Area 80.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 7.34
Molar Refractivity 137.05

Admin

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