Structure Database (LMSD)

Common Name
Ecdysone 22-linoleate
Systematic Name
22-O-(9Z,12Z-octadecdienoyl)-2β,3β,14α,22R,25-pentahydroxy-5β-cholest-7-en-6-one
Synonyms
LM ID
LMST01010443
Formula
C45H74O7
Exact Mass
Calculate m/z
726.543455
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Rhipicephalus microplus (#6941)
Arachnida (#6854)
Identification of ecdysone 22-long-chain fatty acyl esters in newly laid eggs of the cattle tick Boophilus microplus,
Biochem J, 1986
Pubmed ID: 3030275

String Representations

InChiKey (Click to copy)
IROYYLZGUUWNHR-MRDGLDKESA-N
InChi (Click to copy)
InChI=1S/C45H74O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-41(49)52-40(25-26-42(3,4)50)32(2)33-24-28-45(51)35-29-37(46)36-30-38(47)39(48)31-43(36,5)34(35)23-27-44(33,45)6/h11-12,14-15,29,32-34,36,38-40,47-48,50-51H,7-10,13,16-28,30-31H2,1-6H3/b12-11-,15-14-/t32-,33+,34-,36-,38+,39-,40+,43+,44+,45+/m0/s1
SMILES (Click to copy)
C12=CC([C@]3([H])C[C@@H](O)[C@@H](O)C[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2(O)CC[C@@]1([C@H](C)[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CCC(O)(C)C)[H])=O

Other Databases

PubChem CID
15920461

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 4
Aromatic Rings 0
Rotatable Bonds 21
Van der Waals Molecular Volume 785.95
Topological Polar Surface Area 124.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 10.54
Molar Refractivity 210.93

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Created at
8th Dec 2020
Updated at
8th Dec 2020