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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 16:08:48 UTC

Update Date

2021-11-15 21:12:11 UTC

HMDB ID

HMDB0302228

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Esters

Description

Esters is a member of the class of compounds known as cholesteryl esters. Cholesteryl esters are compounds containing an esterified cholestane moiety. Esters is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Esters can be found in pineapple, which makes esters a potential biomarker for the consumption of this food product. In chemistry, an ester is a chemical compound derived from an acid (organic or inorganic) in which at least one -OH (hydroxyl) group is replaced by an -O-alkyl (alkoxy) group. Usually, esters are derived from a carboxylic acid and an alcohol. Glycerides, which are fatty acid esters of glycerol, are important esters in biology, being one of the main classes of lipids, and making up the bulk of animal fats and vegetable oils. Esters with low molecular weight are commonly used as fragrances and found in essential oils and pheromones. Phosphoesters form the backbone of DNA molecules. Nitrate esters, such as nitroglycerin, are known for their explosive properties, while polyesters are important plastics, with monomers linked by ester moieties.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1533007141517452D          

 36 39  0  0  1  0            999 V2000
    3.8779   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4502   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7872   -1.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3053   -2.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6364   -3.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8294   -4.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2509   -4.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9532   -2.1712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   15.1192   -2.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0843   -3.2988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
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 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 15 13  1  0  0  0  0
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 29 18  2  0  0  0  0
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 22 30  1  6  0  0  0
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 22 32  1  1  0  0  0
 23 33  1  6  0  0  0
 24 34  1  1  0  0  0
 25 35  1  1  0  0  0
 26 36  1  1  0  0  0
M  END

HMDB0302228
     RDKit          3D
Esters
 76 79  0  0  0  0  0  0  0  0999 V2000
   -8.1451   -0.3839   -0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1533007141517452D          

 36 39  0  0  1  0            999 V2000
    3.8779   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19  7  1  0  0  0  0
 20  3  1  1  0  0  0
 20  8  1  0  0  0  0
 21  9  2  0  0  0  0
 21 17  1  0  0  0  0
 22 13  1  0  0  0  0
 22 17  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 24 20  1  6  0  0  0
 25 12  1  0  0  0  0
 25 23  1  0  0  0  0
 26 14  1  0  0  0  0
 26 23  1  0  0  0  0
 27  4  1  6  0  0  0
 27 15  1  0  0  0  0
 27 21  1  0  0  0  0
 27 26  1  0  0  0  0
 28  5  1  6  0  0  0
 28 16  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 18  2  0  0  0  0
 30 18  1  0  0  0  0
 22 30  1  6  0  0  0
 20 31  1  6  0  0  0
 22 32  1  1  0  0  0
 23 33  1  6  0  0  0
 24 34  1  1  0  0  0
 25 35  1  1  0  0  0
 26 36  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0302228

> <DATABASE_NAME>
hmdb

> <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

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O2/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(30-18-29)13-15-27(21,4)26(23)14-16-28(24,25)5/h9,18-20,22-26H,6-8,10-17H2,1-5H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1

> <INCHI_KEY>
YEYCQJVCAMFWCO-PXBBAZSNSA-N

> <FORMULA>
C28H46O2

> <MOLECULAR_WEIGHT>
414.674

> <EXACT_MASS>
414.349780721

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
53.04930201251091

> <JCHEM_BIOAVAILABILITY>
1

> <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[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl formate

> <ALOGPS_LOGP>
7.24

> <JCHEM_LOGP>
7.505315732999999

> <ALOGPS_LOGS>
-7.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.82588275132368

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
125.27749999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl formate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0302228
     RDKit          3D
Esters
 76 79  0  0  0  0  0  0  0  0999 V2000
   -8.1451   -0.3839   -0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1706    0.7982   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3484    1.5305    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7416    0.2719   -0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3831   -0.6170    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0072   -1.1631    0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280   -0.0730    0.2926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9811    0.7811    1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6375   -0.7616    0.0606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7351   -1.4882   -1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3304   -1.4429   -1.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800   -1.0271   -0.7249 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7945   -0.4178   -0.9547 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7168   -1.1572   -1.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0368   -0.4732   -1.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5137    0.1768   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8547    0.7972   -0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6957    0.2809    0.2360 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9437    0.8894    0.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1008    0.1344    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0475   -1.1122    0.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    0.4336    1.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6528   -0.2909    1.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7365    0.2812    0.4670 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5163    1.7301    0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737   -0.4986    0.4264 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5049   -0.2352    1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618    0.4923    1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4221    0.0558   -0.0973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5443    1.2252   -1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4142   -0.6374    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7476   -1.2448   -1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0614   -0.0418   -1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3720    1.4814   -1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6539    0.8558    1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1145    2.3283    0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3844    2.0010    0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1076    1.2045   -0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6262   -0.2208   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0848   -1.4770    0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6112   -0.0714    1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285   -1.7894   -0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8235   -1.8474    1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1893    0.5600   -0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7995    0.2690    2.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3432    1.6705    1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0302    1.1916    1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4360   -1.5251    0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223   -2.5254   -1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630   -0.9721   -1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0529   -2.4904   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774   -0.8382   -2.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4974   -1.8442    0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780    0.6640   -1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8849   -2.1719   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325   -1.2475   -2.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198   -0.5557   -2.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8134    1.9025   -0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3678    0.4851   -1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300   -0.8031    0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0546    0.6196    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132   -0.0542    2.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8362    1.4711    1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7801   -1.3631    1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045   -0.1913    2.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4519    2.2948    0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6830    2.1958    0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568    1.7695    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608   -1.5920    0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904   -1.1750    2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110    0.3697    2.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932    1.5787    1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4409    0.3844    2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5553    1.5753   -1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    1.0414   -2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120    2.1193   -0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
 29  9  1  0
 29 12  1  0
 26 13  1  0
 24 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  6
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  1
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  1
 13 54  1  6
 14 55  1  0
 14 56  1  0
 15 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  6
 20 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  1
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
M  END

HEADER    PROTEIN                                 14-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-JUL-15         0                                  
HETATM    1  C   UNK     0       7.239  -6.280   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.572  -3.970   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.907  -3.970   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.136  -3.549   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.503  -4.623   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.240  -5.510   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.906  -6.280   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.573  -6.280   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.721  -7.302   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.215  -7.622   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.402  -7.812   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.908  -8.132   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.149  -2.908   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.630  -3.869   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.643  -3.229   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.123  -4.189   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.703  -5.517   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.716  -4.877   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.572  -5.510   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.907  -5.510   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.197  -5.838   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.179  -4.053   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.184  -6.478   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.241  -6.280   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.678  -6.798   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.660  -5.013   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.167  -4.693   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.648  -5.654   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      28.222  -4.557   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      25.686  -3.733   0.000  0.00  0.00           O+0
HETATM   31  H   UNK     0      12.573  -4.740   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      25.210  -5.197   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      18.709  -7.943   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      13.949  -7.119   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      18.154  -5.334   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      20.691  -6.158   0.000  0.00  0.00           H+0
CONECT    1   19                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6    7    8                                                       
CONECT    7    6   19                                                       
CONECT    8    6   20                                                       
CONECT    9   10   21                                                       
CONECT   10    9   23                                                       
CONECT   11   12   24                                                       
CONECT   12   11   25                                                       
CONECT   13   15   22                                                       
CONECT   14   16   26                                                       
CONECT   15   13   27                                                       
CONECT   16   14   28                                                       
CONECT   17   21   22                                                       
CONECT   18   29   30                                                       
CONECT   19    1    2    7                                                  
CONECT   20    3    8   24   31                                             
CONECT   21    9   17   27                                                  
CONECT   22   13   17   30   32                                             
CONECT   23   10   25   26   33                                             
CONECT   24   11   20   28   34                                             
CONECT   25   12   23   28   35                                             
CONECT   26   14   23   27   36                                             
CONECT   27    4   15   21   26                                             
CONECT   28    5   16   24   25                                             
CONECT   29   18                                                            
CONECT   30   18   22                                                       
CONECT   31   20                                                            
CONECT   32   22                                                            
CONECT   33   23                                                            
CONECT   34   24                                                            
CONECT   35   25                                                            
CONECT   36   26                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0302228
HETATM    1  C1  UNL     1      -8.145  -0.384  -0.604  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.171   0.798  -0.641  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.348   1.530   0.666  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.742   0.272  -0.775  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.383  -0.617   0.389  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.007  -1.163   0.317  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.928  -0.073   0.293  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.981   0.781   1.515  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.637  -0.762   0.061  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.735  -1.488  -1.279  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.330  -1.443  -1.870  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.480  -1.027  -0.725  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.794  -0.418  -0.955  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.717  -1.157  -1.875  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.037  -0.473  -1.818  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.514   0.177  -0.780  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.855   0.797  -0.909  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.696   0.281   0.236  1.00  0.00           C  
HETATM   19  O1  UNL     1       7.944   0.889   0.335  1.00  0.00           O  
HETATM   20  C19 UNL     1       9.101   0.134   0.226  1.00  0.00           C  
HETATM   21  O2  UNL     1       9.047  -1.112   0.035  1.00  0.00           O  
HETATM   22  C20 UNL     1       5.978   0.434   1.559  1.00  0.00           C  
HETATM   23  C21 UNL     1       4.653  -0.291   1.566  1.00  0.00           C  
HETATM   24  C22 UNL     1       3.736   0.281   0.467  1.00  0.00           C  
HETATM   25  C23 UNL     1       3.516   1.730   0.881  1.00  0.00           C  
HETATM   26  C24 UNL     1       2.474  -0.499   0.426  1.00  0.00           C  
HETATM   27  C25 UNL     1       1.505  -0.235   1.510  1.00  0.00           C  
HETATM   28  C26 UNL     1       0.262   0.492   1.150  1.00  0.00           C  
HETATM   29  C27 UNL     1      -0.422   0.056  -0.097  1.00  0.00           C  
HETATM   30  C28 UNL     1      -0.544   1.225  -1.029  1.00  0.00           C  
HETATM   31  H1  UNL     1      -8.414  -0.637   0.443  1.00  0.00           H  
HETATM   32  H2  UNL     1      -7.748  -1.245  -1.163  1.00  0.00           H  
HETATM   33  H3  UNL     1      -9.061  -0.042  -1.114  1.00  0.00           H  
HETATM   34  H4  UNL     1      -7.372   1.481  -1.465  1.00  0.00           H  
HETATM   35  H5  UNL     1      -7.654   0.856   1.495  1.00  0.00           H  
HETATM   36  H6  UNL     1      -8.115   2.328   0.612  1.00  0.00           H  
HETATM   37  H7  UNL     1      -6.384   2.001   0.999  1.00  0.00           H  
HETATM   38  H8  UNL     1      -5.108   1.205  -0.770  1.00  0.00           H  
HETATM   39  H9  UNL     1      -5.626  -0.221  -1.741  1.00  0.00           H  
HETATM   40  H10 UNL     1      -6.085  -1.477   0.360  1.00  0.00           H  
HETATM   41  H11 UNL     1      -5.611  -0.071   1.326  1.00  0.00           H  
HETATM   42  H12 UNL     1      -3.928  -1.789  -0.595  1.00  0.00           H  
HETATM   43  H13 UNL     1      -3.823  -1.847   1.171  1.00  0.00           H  
HETATM   44  H14 UNL     1      -3.189   0.560  -0.580  1.00  0.00           H  
HETATM   45  H15 UNL     1      -2.799   0.269   2.457  1.00  0.00           H  
HETATM   46  H16 UNL     1      -2.343   1.671   1.335  1.00  0.00           H  
HETATM   47  H17 UNL     1      -4.030   1.192   1.578  1.00  0.00           H  
HETATM   48  H18 UNL     1      -1.436  -1.525   0.845  1.00  0.00           H  
HETATM   49  H19 UNL     1      -2.022  -2.525  -1.089  1.00  0.00           H  
HETATM   50  H20 UNL     1      -2.463  -0.972  -1.961  1.00  0.00           H  
HETATM   51  H21 UNL     1      -0.053  -2.490  -2.183  1.00  0.00           H  
HETATM   52  H22 UNL     1      -0.277  -0.838  -2.772  1.00  0.00           H  
HETATM   53  H23 UNL     1       0.497  -1.844   0.031  1.00  0.00           H  
HETATM   54  H24 UNL     1       1.778   0.664  -1.198  1.00  0.00           H  
HETATM   55  H25 UNL     1       2.885  -2.172  -1.408  1.00  0.00           H  
HETATM   56  H26 UNL     1       2.333  -1.247  -2.903  1.00  0.00           H  
HETATM   57  H27 UNL     1       4.620  -0.556  -2.763  1.00  0.00           H  
HETATM   58  H28 UNL     1       5.813   1.903  -0.935  1.00  0.00           H  
HETATM   59  H29 UNL     1       6.368   0.485  -1.841  1.00  0.00           H  
HETATM   60  H30 UNL     1       6.830  -0.803   0.071  1.00  0.00           H  
HETATM   61  H31 UNL     1      10.055   0.620   0.305  1.00  0.00           H  
HETATM   62  H32 UNL     1       6.613  -0.054   2.322  1.00  0.00           H  
HETATM   63  H33 UNL     1       5.836   1.471   1.867  1.00  0.00           H  
HETATM   64  H34 UNL     1       4.780  -1.363   1.312  1.00  0.00           H  
HETATM   65  H35 UNL     1       4.205  -0.191   2.554  1.00  0.00           H  
HETATM   66  H36 UNL     1       4.452   2.295   0.616  1.00  0.00           H  
HETATM   67  H37 UNL     1       2.683   2.196   0.359  1.00  0.00           H  
HETATM   68  H38 UNL     1       3.457   1.770   1.988  1.00  0.00           H  
HETATM   69  H39 UNL     1       2.761  -1.592   0.495  1.00  0.00           H  
HETATM   70  H40 UNL     1       1.190  -1.175   2.055  1.00  0.00           H  
HETATM   71  H41 UNL     1       2.011   0.370   2.320  1.00  0.00           H  
HETATM   72  H42 UNL     1       0.493   1.579   1.121  1.00  0.00           H  
HETATM   73  H43 UNL     1      -0.441   0.384   2.030  1.00  0.00           H  
HETATM   74  H44 UNL     1      -1.555   1.575  -1.225  1.00  0.00           H  
HETATM   75  H45 UNL     1      -0.065   1.041  -2.016  1.00  0.00           H  
HETATM   76  H46 UNL     1       0.012   2.119  -0.618  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4   34
CONECT    3   35   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8    9   44
CONECT    8   45   46   47
CONECT    9   10   29   48
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   29   53
CONECT   13   14   26   54
CONECT   14   15   55   56
CONECT   15   16   16   57
CONECT   16   17   24
CONECT   17   18   58   59
CONECT   18   19   22   60
CONECT   19   20
CONECT   20   21   21   61
CONECT   22   23   62   63
CONECT   23   24   64   65
CONECT   24   25   26
CONECT   25   66   67   68
CONECT   26   27   69
CONECT   27   28   70   71
CONECT   28   29   72   73
CONECT   29   30
CONECT   30   74   75   76
END

HMDB0302228
     RDKit          3D
Esters
 76 79  0  0  0  0  0  0  0  0999 V2000
   -8.1451   -0.3839   -0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1706    0.7982   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3484    1.5305    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7416    0.2719   -0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3831   -0.6170    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0072   -1.1631    0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280   -0.0730    0.2926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9811    0.7811    1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6375   -0.7616    0.0606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7351   -1.4882   -1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3304   -1.4429   -1.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800   -1.0271   -0.7249 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7945   -0.4178   -0.9547 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7168   -1.1572   -1.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0368   -0.4732   -1.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5137    0.1768   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8547    0.7972   -0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6957    0.2809    0.2360 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9437    0.8894    0.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1008    0.1344    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0475   -1.1122    0.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    0.4336    1.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6528   -0.2909    1.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7365    0.2812    0.4670 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5163    1.7301    0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737   -0.4986    0.4264 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5049   -0.2352    1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618    0.4923    1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4221    0.0558   -0.0973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5443    1.2252   -1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4142   -0.6374    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7476   -1.2448   -1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0614   -0.0418   -1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3720    1.4814   -1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6539    0.8558    1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1145    2.3283    0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3844    2.0010    0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1076    1.2045   -0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6262   -0.2208   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0848   -1.4770    0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6112   -0.0714    1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285   -1.7894   -0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8235   -1.8474    1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1893    0.5600   -0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7995    0.2690    2.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3432    1.6705    1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0302    1.1916    1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4360   -1.5251    0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223   -2.5254   -1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630   -0.9721   -1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0529   -2.4904   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774   -0.8382   -2.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4974   -1.8442    0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780    0.6640   -1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8849   -2.1719   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325   -1.2475   -2.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198   -0.5557   -2.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8134    1.9025   -0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3678    0.4851   -1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300   -0.8031    0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0546    0.6196    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132   -0.0542    2.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8362    1.4711    1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7801   -1.3631    1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045   -0.1913    2.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4519    2.2948    0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6830    2.1958    0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568    1.7695    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608   -1.5920    0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904   -1.1750    2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110    0.3697    2.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932    1.5787    1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4409    0.3844    2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5553    1.5753   -1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    1.0414   -2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120    2.1193   -0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
 29  9  1  0
 29 12  1  0
 26 13  1  0
 24 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  6
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  1
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  1
 13 54  1  6
 14 55  1  0
 14 56  1  0
 15 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  6
 20 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  1
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₄₆O₂

Average Molecular Weight

414.674

Monoisotopic Molecular Weight

414.349780721

IUPAC Name

(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl formate

Traditional Name

(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl formate

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

InChI Identifier

InChI=1S/C28H46O2/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(30-18-29)13-15-27(21,4)26(23)14-16-28(24,25)5/h9,18-20,22-26H,6-8,10-17H2,1-5H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1

InChI Key

YEYCQJVCAMFWCO-PXBBAZSNSA-N

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

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302228)

Food

Fruit

Pome

Apple (FooDB: FOOD00105)

Tropical fruit

Pineapple (FooDB: FOOD00012)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7.24	ALOGPS
logP	7.51	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Basic)	-6.8	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	7	ChemAxon
Refractivity	125.28 m³·mol⁻¹	ChemAxon
Polarizability	53.05 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	210.34	32859911
AllCCS	[M+H-H2O]+	208.432	32859911
AllCCS	[M+Na]+	212.589	32859911
AllCCS	[M+NH4]+	212.089	32859911
AllCCS	[M-H]-	205.422	32859911
AllCCS	[M+Na-2H]-	207.484	32859911
AllCCS	[M+HCOO]-	209.909	32859911
DeepCCS	[M-2H]-	231.28	30932474
DeepCCS	[M+Na]+	205.182	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Esters 10V, Positive-QTOF	splash10-014i-1007900000-1593520408cc5d6111ee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Esters 20V, Positive-QTOF	splash10-014i-4119100000-2db306c3a0d30723fc11	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Esters 40V, Positive-QTOF	splash10-0bvi-3219000000-d4a3a90be57f1f68fcbd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Esters 10V, Negative-QTOF	splash10-03di-0001900000-16eb8e504e77bc670422	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Esters 20V, Negative-QTOF	splash10-03di-2003900000-6f1285d80383e1c41449	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Esters 40V, Negative-QTOF	splash10-0006-9007000000-87f48e5a54dc32ecca2b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Esters 10V, Positive-QTOF	splash10-014i-0039200000-27cf3f9c5ffa22fd517d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Esters 20V, Positive-QTOF	splash10-08i0-3169300000-22f8522b1add7fe61e5e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Esters 40V, Positive-QTOF	splash10-0abc-7933000000-db9bb0e6bc068468d633	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Esters 10V, Negative-QTOF	splash10-03xr-0007900000-7ff5e879dd77f6bb229b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Esters 20V, Negative-QTOF	splash10-000i-1009000000-05aea608303cadaf9b0f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Esters 40V, Negative-QTOF	splash10-01ox-8009400000-456e520998ebb4a83bb8	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003797

KNApSAcK ID

Not Available

Chemspider ID

144840

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ester

METLIN ID

Not Available

PubChem Compound

165217

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Esters (HMDB0302228)

MOL for HMDB0302228 (Esters)

3D MOL for HMDB0302228 (Esters)

3D SDF for HMDB0302228 (Esters)

3D-SDF for HMDB0302228 (Esters)

PDB for HMDB0302228 (Esters)

3D PDB for HMDB0302228 (Esters)

SMILES for HMDB0302228 (Esters)

INCHI for HMDB0302228 (Esters)

Structure for HMDB0302228 (Esters)

3D Structure for HMDB0302228 (Esters)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra