Structure Database (LMSD)

OH HO HO OH
Common Name
Mastigophorene A
Systematic Name
Synonyms
LM ID
LMPR0103160012
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)
TZWQPPFRZCEUCT-LOYHVIPDSA-N
InChi (Click to copy)
InChI=1S/C30H42O4/c1-17-15-19(29(7)13-9-11-27(29,3)4)23(31)25(33)21(17)22-18(2)16-20(24(32)26(22)34)30(8)14-10-12-28(30,5)6/h15-16,31-34H,9-14H2,1-8H3/t29-,30-/m1/s1
SMILES (Click to copy)
C1(O)C(C2C(O)=C(O)C([C@@]3(C)CCCC3(C)C)=CC=2C)=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
10434712

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 475.64
Topological Polar Surface Area 80.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 7.73
Molar Refractivity 137.98

Admin

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