Structure Database (LMSD)

O O
Common Name
2-Htcptmn
Systematic Name
2E,14E,18E,22E)-2-[3,7,11,15,19, 23-hexamethyl-25-(2,6,6-trimethylcyclohex-2-enyl)pentacosa-2,14,18,22-tetraenyl]-3-methyl-1,4-naphthoquinone
Synonyms
LM ID
LMPR02010046
Formula
C51H76O2
Exact Mass
Calculate m/z
720.58453
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Quinones and hydroquinones [PR02]
Vitamin K [PR0203]

String Representations

InChiKey (Click to copy)
RKVQPMQTSZXYJY-KPKAJMCVSA-N
InChi (Click to copy)
InChI=1S/C51H76O2/c1-37(19-13-20-38(2)22-15-24-40(4)26-17-28-42(6)33-35-48-43(7)29-18-36-51(48,9)10)21-14-23-39(3)25-16-27-41(5)32-34-45-44(8)49(52)46-30-11-12-31-47(46)50(45)53/h11-12,20,24,28-32,37,39,48H,13-19,21-23,25-27,33-36H2,1-10H3/b38-20+,40-24+,41-32+,42-28+
SMILES (Click to copy)
C1(C/C=C(\C)/CCCC(C)CCCC(CC/C=C(/CC/C=C(\C)/CC/C=C(\C)/CCC2C(C)=CCCC2(C)C)\C)C)C(=O)C2=C(C=CC=C2)C(=O)C=1C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Nocardia brasiliensis (#37326)
Actinomycetia (#1760)
Structural determination of a new naturally occurring cyclic vitamin K.,
Biochem Biophys Res Commun,, 1986
Pubmed ID: 3778492

Other Databases

PubChem CID
6439943

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 3
Aromatic Rings 1
Rotatable Bonds 22
Van der Waals Molecular Volume 831.42
Topological Polar Surface Area 34.14
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 15.67
Molar Refractivity 230.68

Admin

Created at
11th Nov 2020
Updated at
11th Apr 2022