Structure Database (LMSD)

H HO H
Common Name
(-)-7-Fernen-3alpha-ol
Systematic Name
Synonyms
LM ID
LMPR0106200001
Formula
C30H50O
Exact Mass
Calculate m/z
426.386165
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]
C30 isoprenoids (triterpenes) [PR0106]
Neohopane, fernane, adianane and filicane triterpenoids [PR010620]

String Representations

InChiKey (Click to copy)
VLRMAVHXJLVDCY-ZTYDYFGCSA-N
InChi (Click to copy)
InChI=1S/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h10,19-21,23-25,31H,9,11-18H2,1-8H3/t20-,21+,23?,24-,25-,27-,28-,29-,30+/m1/s1
SMILES (Click to copy)
C1C[C@]2(C)[C@@]3([H])CC[C@@]4(C)[C@]5([H])CC[C@H](C(C)C)[C@@]5(C)CC[C@]4(C)C3=CCC2C(C)(C)[C@@H]1O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Adiantum capillus-veneris (#13818)
Polypodiopsida (#241806)
Triterpenoids.,
Nat Prod Rep, 2001
Pubmed ID: 11699886

Other Databases

PubChem CID
42608298

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 5
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 471.91
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.31
Molar Refractivity 131.16

Admin

Created at
-
Updated at
23rd Jul 2021