Structure Database (LMSD)

Common Name
Bombycosterol 3-phosphate
Systematic Name
5α,6α,20,25-tetrahydroxy-cholesta-7,14-diene-3β-yl-dihydrogenphosphate
Synonyms
LM ID
LMST01010537
Formula
C27H45O8P
Exact Mass
Calculate m/z
528.285208
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
Bombyx mori (#7091)
Insecta (#50557)
Ecdysteroid conjugates in the ovaries of the silkworm,Bombyx mori: 3-phosphates of 2,22-dideoxy-20-hydroxyecdysone and of bombycosterol,
Experientia, 1988

String Representations

InChiKey (Click to copy)
UBFMELJDOQTPRP-XWTZGSRKSA-N
InChi (Click to copy)
InChI=1S/C27H45O8P/c1-23(2,29)11-6-12-26(5,30)21-8-7-19-18-15-22(28)27(31)16-17(35-36(32,33)34)9-14-25(27,4)20(18)10-13-24(19,21)3/h7,15,17,20-22,28-31H,6,8-14,16H2,1-5H3,(H2,32,33,34)/t17-,20-,21-,22-,24-,25+,26-,27-/m0/s1
SMILES (Click to copy)
C1C[C@H](OP(O)(=O)O)C[C@]2(O)[C@@H](O)C=C3[C@@](CC[C@]4(C3=CC[C@]4([H])[C@](O)(C)CCCC(O)(C)C)C)([H])[C@]21C

Other Databases

PubChem CID
101606481

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings
Rotatable Bonds 7
Van der Waals Molecular Volume 511.09
Topological Polar Surface Area 147.68
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 8
logP 5.51
Molar Refractivity 137.99

Admin

Created at
5th May 2023
Updated at
5th May 2023