Structure Database (LMSD)

Common Name
Adriaticol
Systematic Name
Synonyms
LM ID
LMPR0106210002
Formula
C30H50O
Exact Mass
Calculate m/z
426.386165
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)
LUZUHPHTXSGDDD-KEAUXLFPSA-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/h19-20,23-25,31H,9-18H2,1-8H3/t20-,23-,24-,25-,27+,28-,29-,30+/m0/s1
SMILES (Click to copy)
C1C[C@]2(C)C3CC[C@]4(C)[C@@]5([H])CC[C@@H](C(C)C)[C@]5(C)CC[C@@]4(C)C=3CC[C@@]2([H])C(C)(C)[C@H]1O

Other Databases

PubChem CID
171116480

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 5
Aromatic Rings
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 8.46
Molar Refractivity 131.23

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