NP-MRD: Showing NP-Card for CE(24:1(15Z)) (NP0334211)

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Record Information

Version

2.0

Created at

2024-09-09 22:39:26 UTC

Updated at

2024-09-09 22:39:27 UTC

NP-MRD ID

NP0334211

Secondary Accession Numbers

None

Natural Product Identification

Common Name

CE(24:1(15Z))

Description

Cholesteryl nervonic acid is a cholesteryl ester. A cholesteryl ester is an ester of cholesterol. Fatty acid esters of cholesterol constitute about two-thirds of the cholesterol in the plasma. Cholesterol is a sterol (a combination steroid and alcohol) and a lipid found in the cell membranes of all body tissues, and transported in the blood plasma of all animals. The accumulation of cholesterol esters in the arterial intima (the innermost layer of an artery, in direct contact with the flowing blood) is a characteristic feature of atherosclerosis. Atherosclerosis is a disease affecting arterial blood vessels. It is a chronic inflammatory response in the walls of arteries, in large part to the deposition of lipoproteins (plasma proteins that carry cholesterol and triglycerides). Placental membrane changes in permeability to water, urea and mannitol in intrauterine growth restriction are related to changes in cholesterol fatty acid content of the membranes with a predominance of saturated fatty acid species such as nervonic acid. Nervonic acid may have preventive effects on obesity-related metabolic disorders. Lower levels of nervonic acid are found in all plasma lipid fractions from infants fed formula compared with those in the human milk-fed infants, irrespective of the source of the formula supplement. (PMID: 16394593 , 10446293 , 15051839 ) [HMDB]

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05252301112D          

 59 62  0  0  1  0            999 V2000
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3777   -1.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6748   -3.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5509   -5.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3325   -3.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0608   -3.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3158   -2.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2538   -3.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8564   -5.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0359   -5.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1227   -2.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9989   -4.5055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.7210   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.1499   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.1919   -4.6770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.8644   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.1499   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.5775   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.5788   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.5775   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8059   -4.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   -3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.7111   -5.3182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.1969   -5.0224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 41  1  0  0  0  0
  3 41  1  0  0  0  0
 42  4  1  0  0  0  0
 50  5  1  6  0  0  0
 51  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 41  1  0  0  0  0
 42 30  1  0  0  0  0
 31 49  1  0  0  0  0
 32 33  1  0  0  0  0
 32 43  2  0  0  0  0
 45 33  1  0  0  0  0
 34 35  1  0  0  0  0
 46 34  1  0  0  0  0
 47 35  1  0  0  0  0
 36 38  1  0  0  0  0
 44 36  1  0  0  0  0
 37 39  1  0  0  0  0
 48 37  1  0  0  0  0
 50 38  1  0  0  0  0
 51 39  1  0  0  0  0
 40 43  1  0  0  0  0
 44 40  1  0  0  0  0
 42 54  1  6  0  0  0
 46 42  1  1  0  0  0
 50 43  1  0  0  0  0
 44 55  1  6  0  0  0
 44 53  1  0  0  0  0
 45 56  1  1  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 46 57  1  6  0  0  0
 51 46  1  0  0  0  0
 47 58  1  6  0  0  0
 47 51  1  0  0  0  0
 48 59  1  6  0  0  0
 48 50  1  0  0  0  0
 49 52  2  0  0  0  0
 49 53  1  0  0  0  0
M  END


  Mrv2104 05252301112D          

 59 62  0  0  1  0            999 V2000
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3777   -1.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6748   -3.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5509   -5.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3325   -3.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0608   -3.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3158   -2.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2538   -3.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8564   -5.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0359   -5.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1227   -2.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9989   -4.5055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.7210   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.1499   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.1919   -4.6770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.8644   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.1499   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.5775   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.5788   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.5775   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8059   -4.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   -3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.7111   -5.3182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.1969   -5.0224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 41  1  0  0  0  0
  3 41  1  0  0  0  0
 42  4  1  0  0  0  0
 50  5  1  6  0  0  0
 51  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 41  1  0  0  0  0
 42 30  1  0  0  0  0
 31 49  1  0  0  0  0
 32 33  1  0  0  0  0
 32 43  2  0  0  0  0
 45 33  1  0  0  0  0
 34 35  1  0  0  0  0
 46 34  1  0  0  0  0
 47 35  1  0  0  0  0
 36 38  1  0  0  0  0
 44 36  1  0  0  0  0
 37 39  1  0  0  0  0
 48 37  1  0  0  0  0
 50 38  1  0  0  0  0
 51 39  1  0  0  0  0
 40 43  1  0  0  0  0
 44 40  1  0  0  0  0
 42 54  1  6  0  0  0
 46 42  1  1  0  0  0
 50 43  1  0  0  0  0
 44 55  1  6  0  0  0
 44 53  1  0  0  0  0
 45 56  1  1  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 46 57  1  6  0  0  0
 51 46  1  0  0  0  0
 47 58  1  6  0  0  0
 47 51  1  0  0  0  0
 48 59  1  6  0  0  0
 48 50  1  0  0  0  0
 49 52  2  0  0  0  0
 49 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334211

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC[C@@]12C)OC(=O)CCCCCCCCCCCCC\C=C\CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C51H90O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-49(52)53-44-36-38-50(5)43(40-44)32-33-45-47-35-34-46(42(4)30-28-29-41(2)3)51(47,6)39-37-48(45)50/h14-15,32,41-42,44-48H,7-13,16-31,33-40H2,1-6H3/b15-14+/t42-,44+,45+,46-,47+,48+,50-,51+/m1/s1

> <INCHI_KEY>
PUKCXSHDVCMMAN-QDWNLYMZSA-N

> <FORMULA>
C51H90O2

> <MOLECULAR_WEIGHT>
735.279

> <EXACT_MASS>
734.694082138

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
98.71678674267056

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3aS,3bS,7S,9aS,9bS,11aS)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl (15E)-tetracos-15-enoate

> <JCHEM_LOGP>
17.228570596333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0421985486871135

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
232.13250000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3aS,3bS,7S,9aS,9bS,11aS)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-yl (15E)-tetracos-15-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      60.438  -3.376   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      60.993  -5.985   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      57.028  -9.555   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      50.680  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      54.754  -7.074   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.670  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.005  -3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.340  -3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.674  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.007  -3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.341  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.675  -3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.008  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      33.342  -3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      34.676  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      36.009  -3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      37.343  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      38.677  -3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      40.010  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      41.344  -3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      57.980  -6.625   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      58.456  -5.161   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      56.474  -6.946   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      42.678  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      48.012  -7.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      49.346  -8.470   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      53.865 -10.137   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      52.334  -9.976   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      48.012  -3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      52.013  -5.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      49.346  -3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      53.347  -6.160   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      46.679  -5.390   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      59.962  -4.841   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      55.998  -8.410   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      48.012  -6.160   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      46.679  -3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      50.680  -7.700   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      54.492  -8.730   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      52.013  -8.470   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      50.680  -6.160   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      44.011  -3.850   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      49.346  -5.390   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      53.347  -7.700   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      44.011  -5.390   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      45.345  -3.080   0.000  0.00  0.00           O+0
HETATM   54  H   UNK     0      57.504  -8.090   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      46.679  -2.310   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      52.013  -6.930   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      55.461  -9.927   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      50.768  -9.375   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      49.346  -6.930   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2   41                                                            
CONECT    3   41                                                            
CONECT    4   42                                                            
CONECT    5   50                                                            
CONECT    6   51                                                            
CONECT    7    1    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   31                                                       
CONECT   28   29   30                                                       
CONECT   29   28   41                                                       
CONECT   30   28   42                                                       
CONECT   31   27   49                                                       
CONECT   32   33   43                                                       
CONECT   33   32   45                                                       
CONECT   34   35   46                                                       
CONECT   35   34   47                                                       
CONECT   36   38   44                                                       
CONECT   37   39   48                                                       
CONECT   38   36   50                                                       
CONECT   39   37   51                                                       
CONECT   40   43   44                                                       
CONECT   41    2    3   29                                                  
CONECT   42    4   30   54   46                                             
CONECT   43   32   40   50                                                  
CONECT   44   36   40   55   53                                             
CONECT   45   33   56   47   48                                             
CONECT   46   34   42   57   51                                             
CONECT   47   35   45   58   51                                             
CONECT   48   37   45   59   50                                             
CONECT   49   31   52   53                                                  
CONECT   50    5   38   43   48                                             
CONECT   51    6   39   46   47                                             
CONECT   52   49                                                            
CONECT   53   44   49                                                       
CONECT   54   42                                                            
CONECT   55   44                                                            
CONECT   56   45                                                            
CONECT   57   46                                                            
CONECT   58   47                                                            
CONECT   59   48                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₁H₉₀O₂

Average Mass

735.2790 Da

Monoisotopic Mass

734.69408 Da

IUPAC Name

(1R,3aS,3bS,7S,9aS,9bS,11aS)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl (15E)-tetracos-15-enoate

Traditional Name

(1R,3aS,3bS,7S,9aS,9bS,11aS)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-yl (15E)-tetracos-15-enoate

CAS Registry Number

Not Available

SMILES

[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC[C@@]12C)OC(=O)CCCCCCCCCCCCC\C=C\CCCCCCCC

InChI Identifier

InChI=1S/C51H90O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-49(52)53-44-36-38-50(5)43(40-44)32-33-45-47-35-34-46(42(4)30-28-29-41(2)3)51(47,6)39-37-48(45)50/h14-15,32,41-42,44-48H,7-13,16-31,33-40H2,1-6H3/b15-14+/t42-,44+,45+,46-,47+,48+,50-,51+/m1/s1

InChI Key

PUKCXSHDVCMMAN-QDWNLYMZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesteryl esters. Cholesteryl esters are compounds containing an esterified cholestane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Cholesteryl esters

Alternative Parents

Substituents

Cholesteryl ester
Triterpenoid
Cholesterol
Cholestane-skeleton
Delta-5-steroid
Fatty alcohol ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	17.23	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	232.13 m³·mol⁻¹	ChemAxon
Polarizability	98.72 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for CE(24:1(15Z)) (NP0334211)

MOL for NP0334211 (CE(24:1(15Z)))

3D MOL for NP0334211 (CE(24:1(15Z)))

3D SDF for NP0334211 (CE(24:1(15Z)))

3D-SDF for NP0334211 (CE(24:1(15Z)))

PDB for NP0334211 (CE(24:1(15Z)))

3D PDB for NP0334211 (CE(24:1(15Z)))

SMILES for NP0334211 (CE(24:1(15Z)))

INCHI for NP0334211 (CE(24:1(15Z)))

Structure for NP0334211 (CE(24:1(15Z)))

3D Structure for NP0334211 (CE(24:1(15Z)))