Structure Database (LMSD)

Common Name
Teasterone 3-myristate
Systematic Name
6-oxo-5α-campestan-3β,22R,23R-triol 3β-yl tetradecanoate
Synonyms
LM ID
LMST01020114
Formula
C42H74O5
Exact Mass
Calculate m/z
658.553625
Sum Composition
ST 28:1;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Steryl esters [ST0102]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Lilium longiflorum (#4690)
Magnoliopsida (#3398)
Teasterone 3-Myristate: A New Type of Brassinosteroid Derivative in Lilium longiflorum Anthers.,
Biosci Biotechnol Biochem, 1994
Pubmed ID: 27315729

String Representations

InChiKey (Click to copy)
QHXCSFDQHIRPOP-LSSAKDNRSA-N
InChi (Click to copy)
InChI=1S/C42H74O5/c1-8-9-10-11-12-13-14-15-16-17-18-19-38(44)47-31-22-24-42(7)35-23-25-41(6)33(30(5)40(46)39(45)29(4)28(2)3)20-21-34(41)32(35)27-37(43)36(42)26-31/h28-36,39-40,45-46H,8-27H2,1-7H3/t29-,30-,31-,32-,33+,34-,35-,36+,39+,40+,41+,42+/m0/s1
SMILES (Click to copy)
[C@]12(CC(=O)[C@@]3([H])C[C@@H](OC(CCCCCCCCCCCCC)=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])[C@@H](O)[C@H](O)[C@@H](C)C(C)C)CC[C@@]21[H])[H]

Other Databases

PubChem CID
101659638

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 4
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 724.39
Topological Polar Surface Area 83.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 10.95
Molar Refractivity 193.28

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Created at
19th Apr 2021
Updated at
19th Apr 2021