Structure Database (LMSD)

Common Name
II,III-tetrahydro-omega-(2,6,6-trimethylcyclohex-2-enylmethyl)2,3-epoxymenaquinone-6
Systematic Name
(2E,14E,18E,22E)-2-[3,7,11,15,19,23-hexamethyl-25-(2,6,6-trimethyl-cyclohex-2-enyl)pentacosa-2,14,18,22-tetraenyl]-3-methyl-2,3-dihydro-2,3-epoxy-1,4-naphthoquinone
Synonyms
LM ID
LMPR02030037
Formula
C51H76O3
Exact Mass
Calculate m/z
736.579445
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)
ZKSNRFJLHIBSNA-CBXMNLCTSA-N
InChi (Click to copy)
InChI=1S/C51H76O3/c1-37(21-14-23-39(3)25-16-27-41(5)32-33-46-43(7)29-18-35-49(46,8)9)19-13-20-38(2)22-15-24-40(4)26-17-28-42(6)34-36-51-48(53)45-31-12-11-30-44(45)47(52)50(51,10)54-51/h11-12,19,23,27,29-31,34,38,40,46H,13-18,20-22,24-26,28,32-33,35-36H2,1-10H3/b37-19+,39-23+,41-27+,42-34+
SMILES (Click to copy)
C1(=O)C2(OC2(C/C=C(\C)/CCCC(C)CCCC(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
171120367

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 4
Aromatic Rings 1
Rotatable Bonds 22
Van der Waals Molecular Volume 830.49
Topological Polar Surface Area 46.67
Hydrogen Bond Donors
Hydrogen Bond Acceptors 3
logP 15.46
Molar Refractivity 231.22

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Created at
11th Apr 2022
Updated at
26th Apr 2022