Structure Database (LMSD)

Common Name
Ecdysone 22-palmitate
Systematic Name
22-O-hexadecanoyl-2β,3β,14α,22R,25-pentahydroxy-5β-cholest-7-en-6-one
Synonyms
LM ID
LMST01010439
Formula
C43H74O7
Exact Mass
Calculate m/z
702.543455
Status
Curated
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)
SEAXTSQHMHXGKM-XVKLGRHKSA-N
InChi (Click to copy)
InChI=1S/C43H74O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-39(47)50-38(23-24-40(3,4)48)30(2)31-22-26-43(49)33-27-35(44)34-28-36(45)37(46)29-41(34,5)32(33)21-25-42(31,43)6/h27,30-32,34,36-38,45-46,48-49H,7-26,28-29H2,1-6H3/t30-,31+,32-,34-,36+,37-,38+,41+,42+,43+/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(CCCCCCCCCCCCCCC)=O)CCC(O)(C)C)[H])=O

Other Databases

PubChem CID
15920449

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 4
Aromatic Rings 0
Rotatable Bonds 21
Van der Waals Molecular Volume 756.63
Topological Polar Surface Area 124.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 10.20
Molar Refractivity 201.89

Admin

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