LIPID MAPS

Structure Database (LMSD)

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Common Name

Herbertene-1,2-diol

Systematic Name

Synonyms

LM ID

LMPR0103160011

Formula

C₁₅H₂₂O₂

Exact Mass

Calculate m/z

234.16198

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

GPNWEPCCGRBHED-OAHLLOKOSA-N

InChi (Click to copy)

InChI=1S/C15H22O2/c1-10-8-11(13(17)12(16)9-10)15(4)7-5-6-14(15,2)3/h8-9,16-17H,5-7H2,1-4H3/t15-/m1/s1

SMILES (Click to copy)

C1(O)C=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

10014270

Calculated Physicochemical Properties

Heavy Atoms 17

Rings 2

Aromatic Rings 1

Rotatable Bonds 1

Van der Waals Molecular Volume 242.10

Topological Polar Surface Area 40.46

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 2

logP 3.87

Molar Refractivity 69.49

Admin

Created at

8th Dec 2020

Updated at