NP-MRD: Showing NP-Card for cholesteryl oleate (NP0210723)

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Record Information

Version

2.0

Created at

2022-09-05 08:40:04 UTC

Updated at

2022-09-05 08:40:04 UTC

NP-MRD ID

NP0210723

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cholesteryl oleate

Description

CE(18:1(9Z)) belongs to the family of cholesteryl esters, whose structure is characetized by a cholesterol esterified at the 3-position with a fatty acid. 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). cholesteryl oleate is found in Homo sapiens. cholesteryl oleate was first documented in 2014 (PMID: 25188363). CE(18:1(9Z)) may also accumulate in hereditary hypercholesterolemia, an inborn error of metabolism (PMID: 25528432).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652310061800272D          

 55 58  0  0  1  0            999 V2000
  -12.8605    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3993   -3.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403   -3.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    2.4750    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
   -8.5737    2.4750    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
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -1.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2136   -0.2549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234   -1.8242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0284   -0.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 25 21  1  0  0  0  0
 27 26  1  0  0  0  0
 29 28  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 35  2  1  0  0  0  0
 35  3  1  0  0  0  0
 35 23  1  0  0  0  0
 36  4  1  1  0  0  0
 36 24  1  0  0  0  0
 37 26  2  0  0  0  0
 37 34  1  0  0  0  0
 38 30  1  0  0  0  0
 38 34  1  0  0  0  0
 39 27  1  0  0  0  0
 40 28  1  0  0  0  0
 40 36  1  6  0  0  0
 41 29  1  0  0  0  0
 41 39  1  0  0  0  0
 42 31  1  0  0  0  0
 42 39  1  0  0  0  0
 43 25  1  0  0  0  0
 44  5  1  6  0  0  0
 44 32  1  0  0  0  0
 44 37  1  0  0  0  0
 44 42  1  0  0  0  0
 45  6  1  6  0  0  0
 45 33  1  0  0  0  0
 45 40  1  0  0  0  0
 45 41  1  0  0  0  0
 46 43  2  0  0  0  0
 38 47  1  6  0  0  0
 47 43  1  0  0  0  0
 48 14  1  0  0  0  0
 49 15  1  0  0  0  0
 36 50  1  6  0  0  0
 38 51  1  1  0  0  0
 39 52  1  6  0  0  0
 40 53  1  1  0  0  0
 41 54  1  1  0  0  0
 42 55  1  1  0  0  0
M  END

     RDKit          3D

125128  0  0  0  0  0  0  0  0999 V2000
   15.9863   -0.9924    1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6990   -2.3951    1.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3295   -3.3440    0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4835   -1.9248   -0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4136   -0.7853    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2289   -0.8504    0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3262    0.0969    0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3992    1.3164    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2088    1.5026   -0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9184    1.5469    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7687    1.7386   -0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783    1.8011   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989    0.5566    0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187    0.5590    1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7604    0.7106    0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    0.7975   -0.7286 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4463    0.7730    0.9952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619    0.9159    0.1949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7355   -0.0912    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7590    0.1536    1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6321    1.3284    0.9359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0446    2.1311    2.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7275    2.2575    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770    2.9942   -0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5594    3.0461   -1.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4587    2.2535   -0.3794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7518    0.9997    0.0154 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6444   -0.0888    0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8595   -0.2968   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1407    0.5786   -0.9697 C   0  0  2  0  0  0  0  0  0  0  0  0
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  -11.6685   -1.1227   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.7321   -3.6418   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3126   -3.9122   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2723   -4.8700    0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958    2.2806    0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9263   -0.6292    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2659   -0.8974    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2168   -0.2594    1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8641   -2.3698    2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6443    0.1384   -0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4849   -0.0831    1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3377    1.5665   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2415    2.1747    0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1405    0.5947   -1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3395    2.4358   -1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8928    0.5970    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0018    2.3729    0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7297    0.9669   -1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8896    2.7200   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5584    2.6991    0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4581   -0.4855   -1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3948   -1.1604   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9245    1.6970    1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3753    2.5442    0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4289    0.8249    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3468    1.4751   -2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1435    3.6642   -2.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8127    3.7372   -0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6733    2.9454   -1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652310061800272D          

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   -0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 45  6  1  6  0  0  0
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 42 55  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0210723

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)O[C@@]1([H])CC[C@@]2(C)C(C1)=CC[C@@]1([H])[C@]3([H])CC[C@]([H])([C@]([H])(C)CCCC(C)C)[C@@]3(C)CC[C@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1

> <INCHI_KEY>
RJECHNNFRHZQKU-RMUVNZEASA-N

> <FORMULA>
C45H78O2

> <MOLECULAR_WEIGHT>
651.0996

> <EXACT_MASS>
650.60018174

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
86.81092553558278

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
10.68

> <JCHEM_LOGP>
14.561158606333336

> <ALOGPS_LOGS>
-8.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042198548687182

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
204.52650000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.33e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (9Z)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-OCT-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-OCT-18         0                                  
HETATM    1  C   UNK     0     -24.006  13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.079  -5.830   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.542  -6.655   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.577  -3.085   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.828  -1.532   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -22.673  13.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -22.673  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -21.339  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -21.339   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -20.005   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -20.005   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -18.672   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -18.672   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -17.338   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -16.004   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -14.670   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.590  -3.725   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.096  -4.046   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.114  -2.261   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.037   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.132   2.016   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.572  -5.510   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.608  -1.941   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.132  -0.476   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   48  H   UNK     0     -20.005   3.850   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0     -17.338   2.310   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.084  -3.405   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.001   5.390   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.653  -0.717   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.000   3.080   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2   35                                                            
CONECT    3   35                                                            
CONECT    4   36                                                            
CONECT    5   44                                                            
CONECT    6   45                                                            
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   48                                                  
CONECT   15   14   16   49                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   25                                                       
CONECT   22   23   24                                                       
CONECT   23   22   35                                                       
CONECT   24   22   36                                                       
CONECT   25   21   43                                                       
CONECT   26   27   37                                                       
CONECT   27   26   39                                                       
CONECT   28   29   40                                                       
CONECT   29   28   41                                                       
CONECT   30   32   38                                                       
CONECT   31   33   42                                                       
CONECT   32   30   44                                                       
CONECT   33   31   45                                                       
CONECT   34   37   38                                                       
CONECT   35    2    3   23                                                  
CONECT   36    4   24   40   50                                             
CONECT   37   26   34   44                                                  
CONECT   38   30   34   47   51                                             
CONECT   39   27   41   42   52                                             
CONECT   40   28   36   45   53                                             
CONECT   41   29   39   45   54                                             
CONECT   42   31   39   44   55                                             
CONECT   43   25   46   47                                                  
CONECT   44    5   32   37   42                                             
CONECT   45    6   33   40   41                                             
CONECT   46   43                                                            
CONECT   47   38   43                                                       
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   36                                                            
CONECT   51   38                                                            
CONECT   52   39                                                            
CONECT   53   40                                                            
CONECT   54   41                                                            
CONECT   55   42                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  116    0
END

View in JSmol

Synonyms

Value	Source
(3beta)-Cholest-5-en-3-ol, (Z)-9-octadecenoate	ChEBI
18:1 Cholesteryl ester	ChEBI
CE(18:1)	ChEBI
Cholest-5-en-3-beta-yl oleate	ChEBI
Cholest-5-en-3-yl (9Z)-9-octadecenoate	ChEBI
Cholesteryl (9Z-octadecenoate)	ChEBI
Cholesteryl cis-9-octadecenoate	ChEBI
Oleoylcholesterol	ChEBI
(3b)-Cholest-5-en-3-ol, (Z)-9-octadecenoate	Generator
(3b)-Cholest-5-en-3-ol, (Z)-9-octadecenoic acid	Generator
(3beta)-Cholest-5-en-3-ol, (Z)-9-octadecenoic acid	Generator
(3Β)-cholest-5-en-3-ol, (Z)-9-octadecenoate	Generator
(3Β)-cholest-5-en-3-ol, (Z)-9-octadecenoic acid	Generator
Cholest-5-en-3-b-yl oleate	Generator
Cholest-5-en-3-b-yl oleic acid	Generator
Cholest-5-en-3-beta-yl oleic acid	Generator
Cholest-5-en-3-β-yl oleate	Generator
Cholest-5-en-3-β-yl oleic acid	Generator
Cholest-5-en-3-yl (9Z)-9-octadecenoic acid	Generator
Cholesteryl (9Z-octadecenoic acid)	Generator
Cholesteryl cis-9-octadecenoic acid	Generator
1-Oleoyl-cholesterol	HMDB
18:1(9Z) Cholesterol ester	HMDB
3beta-Hydroxy-5-cholestene 3-oleate	HMDB
5-Cholesten-3b-ol 3-oleate	HMDB
CE(18:1/0:0)	HMDB
CE(18:1n9/0:0)	HMDB
CE(18:1W9/0:0)	HMDB
Cholest-5-en-3-ol (3b)-(Z)-9-octadecenoate	HMDB
Cholest-5-en-3-ol (3b)-(Z)-9-octadecenoic acid	HMDB
Cholest-5-en-3b-yl	HMDB
Cholesterol 1-(9Z-octadecenoate	HMDB
Cholesterol 1-(9Z-octadecenoate)	HMDB
Cholesterol 1-(9Z-octadecenoic acid	HMDB
Cholesterol 1-(9Z-octadecenoic acid)	HMDB
Cholesterol 3beta-oleate	HMDB
Cholesterol ester(18:1)	HMDB
Cholesterol ester(18:1/0:0)	HMDB
Cholesterol ester(18:1n9/0:0)	HMDB
Cholesterol ester(18:1W9/0:0)	HMDB
Cholesteroyl-oleate	HMDB
Cholesteryl 1-oleoate	HMDB
Cholesteryl 1-oleoic acid	HMDB
Cholesteryl oleate	HMDB, MeSH
Cholesteryl oleate-9,10-3H	HMDB
Cholesteryl oleate-9,10-t2	HMDB
Cholesteryl oleic ester	HMDB
Cholesteryl [9,10-3H]oleate	HMDB
Cholesteryl-beta-D-glucoside	HMDB
Cholesteryl-beta-delta-glucoside	HMDB
Oleic acid cholesteryl ester	HMDB
Cholesteryl oleate, (e)-isomer	MeSH
Cholesterol oleate	MeSH
CE(18:1(9Z))	ChEBI
Cholesteryl oleic acid	Generator

Chemical Formula

C₄₅H₇₈O₂

Average Mass

651.0996 Da

Monoisotopic Mass

650.60018 Da

IUPAC Name

(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (9Z)-octadec-9-enoate

Traditional Name

(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (9Z)-octadec-9-enoate

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)O[C@@]1([H])CC[C@@]2(C)C(C1)=CC[C@@]1([H])[C@]3([H])CC[C@]([H])([C@]([H])(C)CCCC(C)C)[C@@]3(C)CC[C@]21[H]

InChI Identifier

InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1

InChI Key

RJECHNNFRHZQKU-RMUVNZEASA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Homo sapiens	LOTUS Database	35616633

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
Cholesterol
Cholestane-skeleton
Delta-5-steroid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

cholesteryl octadec-9-enoate (CHEBI:46898 )
Steryl esters (LMST01020003 )

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	10.68	ALOGPS
logP	14.56	ChemAxon
logS	-8	ALOGPS
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	22	ChemAxon
Refractivity	204.53 m³·mol⁻¹	ChemAxon
Polarizability	86.81 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

C14641

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5283632

PDB ID

Not Available

ChEBI ID

46898

Good Scents ID

Not Available

References

General References

Chaban VV, Khandelia H: Distribution of neutral lipids in the lipid droplet core. J Phys Chem B. 2014 Sep 25;118(38):11145-51. doi: 10.1021/jp506693d. Epub 2014 Sep 15. [PubMed:25188363 ]
Jones PJ, MacKay DS, Senanayake VK, Pu S, Jenkins DJ, Connelly PW, Lamarche B, Couture P, Kris-Etherton PM, West SG, Liu X, Fleming JA, Hantgan RR, Rudel LL: High-oleic canola oil consumption enriches LDL particle cholesteryl oleate content and reduces LDL proteoglycan binding in humans. Atherosclerosis. 2015 Feb;238(2):231-8. doi: 10.1016/j.atherosclerosis.2014.12.010. Epub 2014 Dec 9. [PubMed:25528432 ]
LOTUS database [Link]

Showing NP-Card for cholesteryl oleate (NP0210723)

MOL for NP0210723 (cholesteryl oleate)

3D MOL for NP0210723 (cholesteryl oleate)

3D SDF for NP0210723 (cholesteryl oleate)

3D-SDF for NP0210723 (cholesteryl oleate)

PDB for NP0210723 (cholesteryl oleate)

3D PDB for NP0210723 (cholesteryl oleate)

SMILES for NP0210723 (cholesteryl oleate)

INCHI for NP0210723 (cholesteryl oleate)

Structure for NP0210723 (cholesteryl oleate)

3D Structure for NP0210723 (cholesteryl oleate)