Structure Database (LMSD)

O H H H O OH H
Common Name
Masticadienonic acid
Systematic Name
3-Oxolanosta-7,24Z-dien-26-oic acid
Synonyms
LM ID
LMST01010394
Formula
C30H46O3
Exact Mass
Calculate m/z
454.344695
Sum Composition
ST 30:4;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

String Representations

InChiKey (Click to copy)
VOYZLKWKVLYJHD-VRVYQCKBSA-N
InChi (Click to copy)
InChI=1S/C30H46O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,19,21-22,24H,8-9,12-18H2,1-7H3,(H,32,33)/b20-10-/t19-,21-,22+,24+,28-,29-,30+/m1/s1
SMILES (Click to copy)
C12=CC[C@@]3([H])C(C)(C)C(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CC/C=C(\C(O)=O)/C)CC[C@@]21C

References

Other Databases

HMDB ID
HMDB40508
PubChem CID
73242216

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 493.93
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 7.61
Molar Refractivity 133.77

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Created at
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Updated at
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