Structure Database (LMSD)

Common Name
II-dihydro-omega-(2,6,6-trimethylcyclohex-2-enylmethyl)-menaquinone-6
Systematic Name
(2E,10E,14E,18E,22E)-2-[3,7,11,15,19,23-hexamethyl-25-(2,6,6-trimethyl-cyclohex-2-enyl)pentacosa-2,10,14,18,22-pentaenyl]-3-methyl-l,4-naphthoquinone.
Synonyms
LM ID
LMPR02030036
Formula
C51H74O2
Exact Mass
Calculate m/z
718.56888
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Nocardia brasiliensis (#37326)
Actinomycetes (#1760)
Isolation and structural determination of new members of the vitamin K 2 series in Nocardia brasiliensis,
FEMS Micro Letts, 1987

String Representations

InChiKey (Click to copy)
LGCDFVWXLWUZCT-KFSYZHQCSA-N
InChi (Click to copy)
InChI=1S/C51H74O2/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/h11-12,20-21,24,28-32,39,48H,13-19,22-23,25-27,33-36H2,1-10H3/b37-21+,38-20+,40-24+,41-32+,42-28+
SMILES (Click to copy)
C1(=O)C(=C(C/C=C(\C)/CCCC(C)CC/C=C(\C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC2C(C)=CCCC2(C)C)\C)\C)\C)C(=O)C2C=CC=CC1=2)C

Other Databases

PubChem CID
171120369

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 3
Aromatic Rings 1
Rotatable Bonds 21
Van der Waals Molecular Volume 828.78
Topological Polar Surface Area 34.14
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 15.59
Molar Refractivity 230.65

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Created at
11th Apr 2022
Updated at
11th Apr 2022