Structure Database (LMSD)

Common Name
Eudoraenol
Systematic Name
Synonyms
LM ID
LMPR0106210003
Formula
C29H48O
Exact Mass
Calculate m/z
412.370515
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C30 isoprenoids (triterpenes) [PR0106]
Arborinane and stictane triterpenoids [PR010621]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Eudoraea adriatica (#446681)
Flavobacteriia (#117743)
Synthesis of arborane triterpenols by a bacterial oxidosqualene cyclase.,
Proc Natl Acad Sci U S A, 2017
Pubmed ID: 28028245

String Representations

InChiKey (Click to copy)
HHVVWYASWLBJFS-HJRZGONWSA-N
InChi (Click to copy)
InChI=1S/C29H48O/c1-18(2)19-8-9-20-21-10-11-23-22(28(21,6)17-16-27(19,20)5)12-13-24-26(3,4)25(30)14-15-29(23,24)7/h10,18-20,22-25,30H,8-9,11-17H2,1-7H3/t19-,20+,22-,23+,24-,25-,27-,28+,29+/m0/s1
SMILES (Click to copy)
C1C[C@]2(C)[C@]3([H])CC=C4[C@@]5([H])CC[C@@H](C(C)C)[C@]5(C)CC[C@@]4(C)[C@@]3([H])CC[C@@]2([H])C(C)(C)[C@H]1O

Other Databases

PubChem CID
171116481

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 5
Aromatic Rings
Rotatable Bonds 1
Van der Waals Molecular Volume 454.61
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 7.92
Molar Refractivity 126.54

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Created at
27th Mar 2023
Updated at
27th Apr 2023