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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:27:32 UTC

Update Date

2022-03-07 02:53:49 UTC

HMDB ID

HMDB0033703

Secondary Accession Numbers

HMDB33703

Metabolite Identification

Common Name

Coroloside

Description

Glycerol 1,3-dihexadecanoate 2-(9Z-octadecenoate), also known as 2-oleodipalmitin or a,a'-dipalmitoolein, belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Glycerol 1,3-dihexadecanoate 2-(9Z-octadecenoate) is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061307182D          

 47 53  0  0  0  0            999 V2000
    9.4481   -1.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0117   -1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0723   -2.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889    2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920   -2.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5405   -2.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452    2.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8208   -3.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2890   -4.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4769   -3.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041   -2.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1966   -3.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8844   -2.1559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7602   -2.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377    2.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6329   -3.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5693   -4.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9450   -4.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685   -0.5835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061    2.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557   -0.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7284   -2.4961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3844   -2.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 17  1  1  0  0  0  0
 18 12  2  0  0  0  0
 18 16  1  0  0  0  0
 19  4  1  0  0  0  0
 19 13  1  0  0  0  0
 20  6  1  0  0  0  0
 20 13  1  0  0  0  0
 21  8  1  0  0  0  0
 21 18  1  0  0  0  0
 22  7  1  0  0  0  0
 23  5  1  0  0  0  0
 23 22  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 12  1  0  0  0  0
 27 14  1  0  0  0  0
 28 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 17  1  0  0  0  0
 31 24  1  0  0  0  0
 32 30  1  0  0  0  0
 33  2  1  0  0  0  0
 33  9  1  0  0  0  0
 33 19  1  0  0  0  0
 33 22  1  0  0  0  0
 34  3  1  0  0  0  0
 34 10  1  0  0  0  0
 34 21  1  0  0  0  0
 35 11  1  0  0  0  0
 35 23  1  0  0  0  0
 35 34  1  0  0  0  0
 36 15  1  0  0  0  0
 37 24  1  0  0  0  0
 38 26  2  0  0  0  0
 39 28  1  0  0  0  0
 40 29  1  0  0  0  0
 41 30  1  0  0  0  0
 42 35  1  0  0  0  0
 43 16  1  0  0  0  0
 43 26  1  0  0  0  0
 44 17  1  0  0  0  0
 44 27  1  0  0  0  0
 45 20  1  0  0  0  0
 45 27  1  0  0  0  0
 46 25  1  0  0  0  0
 46 32  1  0  0  0  0
 47 31  1  0  0  0  0
 47 32  1  0  0  0  0
M  END

HMDB0033703
     RDKit          3D
Coroloside
101107  0  0  0  0  0  0  0  0999 V2000
    5.0359   -1.7035    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4086   -0.5480    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589   -0.1200    0.8015 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116    0.7727    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199    0.0826   -0.4515 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983    0.5240    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190   -0.6002    0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550   -0.4508    1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6133    0.5076    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860    1.8847    0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0236    0.5992   -1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2321   -0.6723   -1.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7432   -0.8032   -2.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164   -1.0233   -0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0712    0.1056    0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9931    1.2673    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7628   -0.3552   -0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7283   -0.5598   -1.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3144   -0.5317    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6667   -0.0146    0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4832    0.7189    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7063    0.9455    1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7293    1.6222    0.6737 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5452    0.2746    2.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2983   -0.3494    2.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4201   -2.0657    0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9974   -2.4202    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7364   -1.4546   -0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8551   -2.2359   -1.9286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6115    1.0389   -1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    1.4552   -1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6921    1.6286   -0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3280    0.6647    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7210   -2.5695    0.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
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 46100  1  0
 47101  1  0
M  END


  Mrv0541 05061307182D          

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  5  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 17  1  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0033703

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(CC(O)C1OC1OC(CO)C(O)C(O)C1O)OC1CCC2(C)C(CCC3C2CCC2(C)C(CCC32O)C2=CC(=O)OC2)C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O12/c1-17-31(47-32-30(41)29(40)28(39)25(15-36)46-32)24(37)14-27(44-17)45-20-6-9-33(2)19(13-20)4-5-23-22(33)7-10-34(3)21(8-11-35(23,34)42)18-12-26(38)43-16-18/h12,17,19-25,27-32,36-37,39-42H,4-11,13-16H2,1-3H3

> <INCHI_KEY>
BKLVUVLBSZAKIF-UHFFFAOYSA-N

> <FORMULA>
C35H54O12

> <MOLECULAR_WEIGHT>
666.7961

> <EXACT_MASS>
666.361527192

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
72.43470888591234

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{11-hydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
1.4732313253333351

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.202427996504698

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.182632073568046

> <JCHEM_PKA_STRONGEST_BASIC>
0.24220689832876408

> <JCHEM_POLAR_SURFACE_AREA>
184.59999999999997

> <JCHEM_REFRACTIVITY>
165.41280000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{11-hydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033703
     RDKit          3D
Coroloside
101107  0  0  0  0  0  0  0  0999 V2000
    5.0359   -1.7035    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4086   -0.5480    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589   -0.1200    0.8015 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116    0.7727    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199    0.0826   -0.4515 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983    0.5240    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190   -0.6002    0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550   -0.4508    1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6133    0.5076    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860    1.8847    0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0236    0.5992   -1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2321   -0.6723   -1.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7432   -0.8032   -2.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164   -1.0233   -0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0712    0.1056    0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9931    1.2673    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1740    1.0216   -0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7628   -0.3552   -0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7283   -0.5598   -1.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3144   -0.5317    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7063    0.9455    1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4201   -2.0657    0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9974   -2.4202    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3280    0.6647    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6180    0.3348   -0.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9310   -1.8623    1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7210   -2.5695    0.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9561    0.1114   -1.6615 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8310    1.2327    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3475    1.1098    1.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4347    1.8084    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823    2.9052    1.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7335   -1.9053   -0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9790    1.7322   -0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3292   -1.2725   -2.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3646   -1.4482    2.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6571    0.1372    3.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6933   -2.4068    1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1028   -2.3748   -0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8694   -3.4686    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3432   -2.2304    1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3995   -3.0912   -1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5745    2.1508   -1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1499    0.7690   -2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332    0.8883   -1.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7753    2.4537   -1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0083    2.6497   -0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2901    1.2263   -1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2927    1.1574    1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    1.2173    1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3268   -1.7327   -0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4648   -2.5824    1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5956   -1.2060    1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5935   -2.1458    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7111   -0.5026   -0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0067   -0.7208   -2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4565    1.9118   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8323    1.6158    2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0946    2.1812   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6711    3.4568    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 20 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
  4 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 35  2  1  0
 46 37  1  0
 31  6  1  0
 15  9  1  0
 29 18  1  0
 29 14  1  0
 26 21  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  4 52  1  0
  6 53  1  0
  7 54  1  0
  7 55  1  0
  8 56  1  0
  8 57  1  0
 10 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  0
 12 62  1  0
 12 63  1  0
 13 64  1  0
 13 65  1  0
 14 66  1  0
 15 67  1  0
 16 68  1  0
 16 69  1  0
 17 70  1  0
 17 71  1  0
 19 72  1  0
 19 73  1  0
 19 74  1  0
 20 75  1  0
 22 76  1  0
 26 77  1  0
 26 78  1  0
 27 79  1  0
 27 80  1  0
 28 81  1  0
 28 82  1  0
 30 83  1  0
 31 84  1  0
 31 85  1  0
 32 86  1  0
 32 87  1  0
 33 88  1  0
 34 89  1  0
 35 90  1  0
 37 91  1  0
 39 92  1  0
 40 93  1  0
 40 94  1  0
 41 95  1  0
 42 96  1  0
 43 97  1  0
 44 98  1  0
 45 99  1  0
 46100  1  0
 47101  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      17.636  -3.211   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.487   2.489   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.791   3.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.541  -1.585   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.025  -1.314   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.519   1.947   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.971   2.761   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.495   0.325   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.003   2.218   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.455   3.032   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.770  -0.539   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.439   2.970   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.049  -0.678   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.089  -2.398   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.668  -3.753   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.406   4.499   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.121  -2.940   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.978   3.020   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.533  -0.407   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.042   0.499   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.923   1.804   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.494   1.312   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.502   0.135   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.612  -3.846   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.676  -4.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.084   4.418   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.081  -1.221   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.199  -6.379   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.206  -7.556   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.690  -7.285   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.128  -4.117   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.167  -5.837   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.010   1.041   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.462   1.854   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.985   0.406   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      22.184  -4.024   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      12.619  -5.024   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -1.564   4.846   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      21.715  -6.650   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      19.729  -9.005   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      16.697  -8.463   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.355  -1.089   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       1.131   5.364   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      15.597  -1.492   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      13.558   0.228   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      18.160  -4.659   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      15.651  -5.566   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   33                                                            
CONECT    3   34                                                            
CONECT    4    5   19                                                       
CONECT    5    4   23                                                       
CONECT    6    9   20                                                       
CONECT    7   10   22                                                       
CONECT    8   11   21                                                       
CONECT    9    6   33                                                       
CONECT   10    7   34                                                       
CONECT   11    8   35                                                       
CONECT   12   18   26                                                       
CONECT   13   19   20                                                       
CONECT   14   24   27                                                       
CONECT   15   25   36                                                       
CONECT   16   18   43                                                       
CONECT   17    1   31   44                                                  
CONECT   18   12   16   21                                                  
CONECT   19    4   13   33                                                  
CONECT   20    6   13   45                                                  
CONECT   21    8   18   34                                                  
CONECT   22    7   23   33                                                  
CONECT   23    5   22   35                                                  
CONECT   24   14   31   37                                                  
CONECT   25   15   28   46                                                  
CONECT   26   12   38   43                                                  
CONECT   27   14   44   45                                                  
CONECT   28   25   29   39                                                  
CONECT   29   28   30   40                                                  
CONECT   30   29   32   41                                                  
CONECT   31   17   24   47                                                  
CONECT   32   30   46   47                                                  
CONECT   33    2    9   19   22                                             
CONECT   34    3   10   21   35                                             
CONECT   35   11   23   34   42                                             
CONECT   36   15                                                            
CONECT   37   24                                                            
CONECT   38   26                                                            
CONECT   39   28                                                            
CONECT   40   29                                                            
CONECT   41   30                                                            
CONECT   42   35                                                            
CONECT   43   16   26                                                       
CONECT   44   17   27                                                       
CONECT   45   20   27                                                       
CONECT   46   25   32                                                       
CONECT   47   31   32                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  106    0
END

COMPND    HMDB0033703
HETATM    1  C1  UNL     1       5.036  -1.704   0.873  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.409  -0.548   0.162  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.259  -0.120   0.802  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.512   0.773   0.074  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.420   0.083  -0.451  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.198   0.524   0.064  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.419  -0.600   0.812  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.855  -0.451   1.149  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.613   0.508   0.267  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.486   1.885   0.900  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.024   0.599  -1.118  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.232  -0.672  -1.911  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.743  -0.803  -2.087  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.316  -1.023  -0.703  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.071   0.106   0.243  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.993   1.267   0.079  1.00  0.00           C  
HETATM   17  C15 UNL     1      -6.174   1.022  -0.802  1.00  0.00           C  
HETATM   18  C16 UNL     1      -6.763  -0.355  -0.679  1.00  0.00           C  
HETATM   19  C17 UNL     1      -7.728  -0.560  -1.821  1.00  0.00           C  
HETATM   20  C18 UNL     1      -7.314  -0.532   0.674  1.00  0.00           C  
HETATM   21  C19 UNL     1      -8.667  -0.015   0.962  1.00  0.00           C  
HETATM   22  C20 UNL     1      -9.483   0.719   0.288  1.00  0.00           C  
HETATM   23  C21 UNL     1     -10.706   0.946   1.031  1.00  0.00           C  
HETATM   24  O3  UNL     1     -11.729   1.622   0.674  1.00  0.00           O  
HETATM   25  O4  UNL     1     -10.545   0.275   2.223  1.00  0.00           O  
HETATM   26  C22 UNL     1      -9.298  -0.349   2.261  1.00  0.00           C  
HETATM   27  C23 UNL     1      -7.420  -2.066   0.755  1.00  0.00           C  
HETATM   28  C24 UNL     1      -5.997  -2.420   0.377  1.00  0.00           C  
HETATM   29  C25 UNL     1      -5.736  -1.455  -0.772  1.00  0.00           C  
HETATM   30  O5  UNL     1      -5.855  -2.236  -1.929  1.00  0.00           O  
HETATM   31  C26 UNL     1      -0.612   1.039  -1.084  1.00  0.00           C  
HETATM   32  C27 UNL     1       3.236   1.455  -1.035  1.00  0.00           C  
HETATM   33  C28 UNL     1       4.692   1.629  -0.864  1.00  0.00           C  
HETATM   34  O6  UNL     1       5.338   1.406  -2.103  1.00  0.00           O  
HETATM   35  C29 UNL     1       5.328   0.665   0.111  1.00  0.00           C  
HETATM   36  O7  UNL     1       6.618   0.335  -0.252  1.00  0.00           O  
HETATM   37  C30 UNL     1       7.471   0.738   0.774  1.00  0.00           C  
HETATM   38  O8  UNL     1       8.155  -0.340   1.329  1.00  0.00           O  
HETATM   39  C31 UNL     1       8.915  -1.022   0.403  1.00  0.00           C  
HETATM   40  C32 UNL     1       9.931  -1.862   1.168  1.00  0.00           C  
HETATM   41  O9  UNL     1      10.721  -2.569   0.248  1.00  0.00           O  
HETATM   42  C33 UNL     1       9.713  -0.106  -0.503  1.00  0.00           C  
HETATM   43  O10 UNL     1       8.956   0.111  -1.661  1.00  0.00           O  
HETATM   44  C34 UNL     1       9.831   1.233   0.201  1.00  0.00           C  
HETATM   45  O11 UNL     1      10.348   1.110   1.479  1.00  0.00           O  
HETATM   46  C35 UNL     1       8.435   1.808   0.284  1.00  0.00           C  
HETATM   47  O12 UNL     1       8.482   2.905   1.136  1.00  0.00           O  
HETATM   48  H1  UNL     1       4.406  -2.601   0.669  1.00  0.00           H  
HETATM   49  H2  UNL     1       5.151  -1.556   1.965  1.00  0.00           H  
HETATM   50  H3  UNL     1       6.018  -1.916   0.403  1.00  0.00           H  
HETATM   51  H4  UNL     1       4.159  -0.844  -0.856  1.00  0.00           H  
HETATM   52  H5  UNL     1       2.103   1.520   0.791  1.00  0.00           H  
HETATM   53  H6  UNL     1       0.439   1.333   0.780  1.00  0.00           H  
HETATM   54  H7  UNL     1       0.144  -0.696   1.788  1.00  0.00           H  
HETATM   55  H8  UNL     1      -0.179  -1.551   0.273  1.00  0.00           H  
HETATM   56  H9  UNL     1      -1.987  -0.094   2.213  1.00  0.00           H  
HETATM   57  H10 UNL     1      -2.347  -1.444   1.126  1.00  0.00           H  
HETATM   58  H11 UNL     1      -1.697   1.894   1.708  1.00  0.00           H  
HETATM   59  H12 UNL     1      -2.129   2.648   0.164  1.00  0.00           H  
HETATM   60  H13 UNL     1      -3.402   2.223   1.395  1.00  0.00           H  
HETATM   61  H14 UNL     1      -2.618   1.390  -1.655  1.00  0.00           H  
HETATM   62  H15 UNL     1      -1.710  -0.572  -2.863  1.00  0.00           H  
HETATM   63  H16 UNL     1      -1.898  -1.575  -1.401  1.00  0.00           H  
HETATM   64  H17 UNL     1      -4.080   0.106  -2.577  1.00  0.00           H  
HETATM   65  H18 UNL     1      -3.962  -1.734  -2.662  1.00  0.00           H  
HETATM   66  H19 UNL     1      -3.733  -1.905  -0.294  1.00  0.00           H  
HETATM   67  H20 UNL     1      -4.262  -0.312   1.278  1.00  0.00           H  
HETATM   68  H21 UNL     1      -5.331   1.657   1.084  1.00  0.00           H  
HETATM   69  H22 UNL     1      -4.413   2.108  -0.372  1.00  0.00           H  
HETATM   70  H23 UNL     1      -6.979   1.732  -0.443  1.00  0.00           H  
HETATM   71  H24 UNL     1      -6.020   1.314  -1.864  1.00  0.00           H  
HETATM   72  H25 UNL     1      -7.860   0.381  -2.436  1.00  0.00           H  
HETATM   73  H26 UNL     1      -8.683  -1.022  -1.525  1.00  0.00           H  
HETATM   74  H27 UNL     1      -7.329  -1.272  -2.607  1.00  0.00           H  
HETATM   75  H28 UNL     1      -6.638  -0.144   1.432  1.00  0.00           H  
HETATM   76  H29 UNL     1      -9.283   1.118  -0.699  1.00  0.00           H  
HETATM   77  H30 UNL     1      -9.365  -1.448   2.421  1.00  0.00           H  
HETATM   78  H31 UNL     1      -8.657   0.137   3.031  1.00  0.00           H  
HETATM   79  H32 UNL     1      -7.693  -2.407   1.751  1.00  0.00           H  
HETATM   80  H33 UNL     1      -8.103  -2.375  -0.054  1.00  0.00           H  
HETATM   81  H34 UNL     1      -5.869  -3.469   0.087  1.00  0.00           H  
HETATM   82  H35 UNL     1      -5.343  -2.230   1.240  1.00  0.00           H  
HETATM   83  H36 UNL     1      -5.399  -3.091  -1.762  1.00  0.00           H  
HETATM   84  H37 UNL     1      -0.575   2.151  -1.058  1.00  0.00           H  
HETATM   85  H38 UNL     1      -0.150   0.769  -2.079  1.00  0.00           H  
HETATM   86  H39 UNL     1       3.033   0.888  -1.990  1.00  0.00           H  
HETATM   87  H40 UNL     1       2.775   2.454  -1.193  1.00  0.00           H  
HETATM   88  H41 UNL     1       5.008   2.650  -0.558  1.00  0.00           H  
HETATM   89  H42 UNL     1       6.290   1.226  -1.981  1.00  0.00           H  
HETATM   90  H43 UNL     1       5.293   1.157   1.107  1.00  0.00           H  
HETATM   91  H44 UNL     1       6.899   1.217   1.615  1.00  0.00           H  
HETATM   92  H45 UNL     1       8.327  -1.733  -0.222  1.00  0.00           H  
HETATM   93  H46 UNL     1       9.465  -2.582   1.847  1.00  0.00           H  
HETATM   94  H47 UNL     1      10.596  -1.206   1.765  1.00  0.00           H  
HETATM   95  H48 UNL     1      11.594  -2.146   0.093  1.00  0.00           H  
HETATM   96  H49 UNL     1      10.711  -0.503  -0.733  1.00  0.00           H  
HETATM   97  H50 UNL     1       9.007  -0.721  -2.204  1.00  0.00           H  
HETATM   98  H51 UNL     1      10.457   1.912  -0.428  1.00  0.00           H  
HETATM   99  H52 UNL     1       9.832   1.616   2.150  1.00  0.00           H  
HETATM  100  H53 UNL     1       8.095   2.181  -0.703  1.00  0.00           H  
HETATM  101  H54 UNL     1       7.671   3.457   1.021  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3   35   51
CONECT    3    4
CONECT    4    5   32   52
CONECT    5    6
CONECT    6    7   31   53
CONECT    7    8   54   55
CONECT    8    9   56   57
CONECT    9   10   11   15
CONECT   10   58   59   60
CONECT   11   12   31   61
CONECT   12   13   62   63
CONECT   13   14   64   65
CONECT   14   15   29   66
CONECT   15   16   67
CONECT   16   17   68   69
CONECT   17   18   70   71
CONECT   18   19   20   29
CONECT   19   72   73   74
CONECT   20   21   27   75
CONECT   21   22   22   26
CONECT   22   23   76
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   77   78
CONECT   27   28   79   80
CONECT   28   29   81   82
CONECT   29   30
CONECT   30   83
CONECT   31   84   85
CONECT   32   33   86   87
CONECT   33   34   35   88
CONECT   34   89
CONECT   35   36   90
CONECT   36   37
CONECT   37   38   46   91
CONECT   38   39
CONECT   39   40   42   92
CONECT   40   41   93   94
CONECT   41   95
CONECT   42   43   44   96
CONECT   43   97
CONECT   44   45   46   98
CONECT   45   99
CONECT   46   47  100
CONECT   47  101
END

HMDB0033703
     RDKit          3D
Coroloside
101107  0  0  0  0  0  0  0  0999 V2000
    5.0359   -1.7035    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4086   -0.5480    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589   -0.1200    0.8015 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116    0.7727    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199    0.0826   -0.4515 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983    0.5240    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190   -0.6002    0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550   -0.4508    1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6133    0.5076    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860    1.8847    0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0236    0.5992   -1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2321   -0.6723   -1.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7432   -0.8032   -2.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164   -1.0233   -0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0712    0.1056    0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9931    1.2673    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1740    1.0216   -0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7628   -0.3552   -0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7283   -0.5598   -1.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3144   -0.5317    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6667   -0.0146    0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4832    0.7189    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7063    0.9455    1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7293    1.6222    0.6737 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5452    0.2746    2.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2983   -0.3494    2.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4201   -2.0657    0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9974   -2.4202    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7364   -1.4546   -0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8551   -2.2359   -1.9286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6115    1.0389   -1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    1.4552   -1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6921    1.6286   -0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3380    1.4061   -2.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3280    0.6647    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6180    0.3348   -0.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4705    0.7385    0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1549   -0.3400    1.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9152   -1.0222    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9310   -1.8623    1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7210   -2.5695    0.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7134   -0.1064   -0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    0.1114   -1.6615 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8310    1.2327    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3475    1.1098    1.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4347    1.8084    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823    2.9052    1.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4057   -2.6011    0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1514   -1.5557    1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0176   -1.9158    0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -0.8438   -0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034    1.5199    0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394    1.3334    0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1442   -0.6959    1.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1794   -1.5513    0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9867   -0.0937    2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3473   -1.4444    1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6966    1.8938    1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294    2.6476    0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4021    2.2226    1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179    1.3898   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7101   -0.5717   -2.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983   -1.5747   -1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0805    0.1057   -2.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9617   -1.7339   -2.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7335   -1.9053   -0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2621   -0.3124    1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3308    1.6574    1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4125    2.1081   -0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9790    1.7322   -0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0196    1.3144   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8595    0.3812   -2.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6828   -1.0219   -1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3292   -1.2725   -2.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6382   -0.1444    1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2829    1.1184   -0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3646   -1.4482    2.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6571    0.1372    3.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6933   -2.4068    1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1028   -2.3748   -0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8694   -3.4686    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3432   -2.2304    1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3995   -3.0912   -1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5745    2.1508   -1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1499    0.7690   -2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332    0.8883   -1.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7753    2.4537   -1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0083    2.6497   -0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2901    1.2263   -1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2927    1.1574    1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    1.2173    1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3268   -1.7327   -0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4648   -2.5824    1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5956   -1.2060    1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5935   -2.1458    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7111   -0.5026   -0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0067   -0.7208   -2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4565    1.9118   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8323    1.6158    2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0946    2.1812   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6711    3.4568    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 20 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
  4 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
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 39 42  1  0
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 35  2  1  0
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 31  6  1  0
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 26 21  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  4 52  1  0
  6 53  1  0
  7 54  1  0
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 33 88  1  0
 34 89  1  0
 35 90  1  0
 37 91  1  0
 39 92  1  0
 40 93  1  0
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 45 99  1  0
 46100  1  0
 47101  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Glycerol 1,3-dihexadecanoic acid 2-(9Z-octadecenoic acid)	Generator
2-Oleodipalmitin	HMDB
a,A'-dipalmitoolein	HMDB

Chemical Formula

C₃₅H₅₄O₁₂

Average Molecular Weight

666.7961

Monoisotopic Molecular Weight

666.361527192

IUPAC Name

4-{11-hydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-2,5-dihydrofuran-2-one

Traditional Name

4-{11-hydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-5H-furan-2-one

CAS Registry Number

57361-71-4

SMILES

CC1OC(CC(O)C1OC1OC(CO)C(O)C(O)C1O)OC1CCC2(C)C(CCC3C2CCC2(C)C(CCC32O)C2=CC(=O)OC2)C1

InChI Identifier

InChI=1S/C35H54O12/c1-17-31(47-32-30(41)29(40)28(39)25(15-36)46-32)24(37)14-27(44-17)45-20-6-9-33(2)19(13-20)4-5-23-22(33)7-10-34(3)21(8-11-35(23,34)42)18-12-26(38)43-16-18/h12,17,19-25,27-32,36-37,39-42H,4-11,13-16H2,1-3H3

InChI Key

BKLVUVLBSZAKIF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Triacylglycerols

Alternative Parents

Substituents

Triacyl-sn-glycerol
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033703)

Biofluid or Excreta

Urine (HMDB: HMDB0033703)

Tissue substructure

Hepatic tissue (HMDB: HMDB0033703)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033703)

Source

Endogenous

Endogenous (HMDB: HMDB0033703)

Plant

Plant (HMDB: HMDB0033703)

Animal

Animal (HMDB: HMDB0033703)

Exogenous

Food

Food (HMDB: HMDB0033703)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0033703)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0033703)

Cellular process

Cell signaling (HMDB: HMDB0033703)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0033703)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0033703)

Nutrient

Nutrient (HMDB: HMDB0033703)

Molecular messenger

Signaling molecule (HMDB: HMDB0033703)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033703)

Emulsifier (HMDB: HMDB0033703)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	235 - 237 °C	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
Water Solubility	0.18 g/L	ALOGPS
logP	0.68	ALOGPS
logP	1.47	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	0.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	184.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	165.41 m³·mol⁻¹	ChemAxon
Polarizability	72.43 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	250.294	31661259
DarkChem	[M-H]-	240.587	31661259
DeepCCS	[M-2H]-	271.512	30932474
DeepCCS	[M+Na]+	246.62	30932474
AllCCS	[M+H]+	250.0	32859911
AllCCS	[M+H-H2O]+	249.6	32859911
AllCCS	[M+NH4]+	250.3	32859911
AllCCS	[M+Na]+	250.4	32859911
AllCCS	[M-H]-	228.3	32859911
AllCCS	[M+Na-2H]-	232.2	32859911
AllCCS	[M+HCOO]-	236.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Coroloside	CC1OC(CC(O)C1OC1OC(CO)C(O)C(O)C1O)OC1CCC2(C)C(CCC3C2CCC2(C)C(CCC32O)C2=CC(=O)OC2)C1	3732.8	Standard polar	33892256
Coroloside	CC1OC(CC(O)C1OC1OC(CO)C(O)C(O)C1O)OC1CCC2(C)C(CCC3C2CCC2(C)C(CCC32O)C2=CC(=O)OC2)C1	4803.8	Standard non polar	33892256
Coroloside	CC1OC(CC(O)C1OC1OC(CO)C(O)C(O)C1O)OC1CCC2(C)C(CCC3C2CCC2(C)C(CCC32O)C2=CC(=O)OC2)C1	5741.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Coroloside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coroloside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coroloside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coroloside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coroloside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coroloside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coroloside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coroloside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coroloside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coroloside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coroloside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coroloside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coroloside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coroloside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coroloside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coroloside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coroloside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coroloside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coroloside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coroloside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coroloside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coroloside GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coroloside GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coroloside GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coroloside GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coroloside 10V, Positive-QTOF	splash10-0a4s-0005539000-0cd97d8fd252ab812d8e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coroloside 20V, Positive-QTOF	splash10-0a70-0309511000-1384be851232a690f12a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coroloside 40V, Positive-QTOF	splash10-057s-1429400000-1072abe56b4bfb32d401	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coroloside 10V, Negative-QTOF	splash10-01b9-0204239000-7e8ec1a6f4fa3aabc426	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coroloside 20V, Negative-QTOF	splash10-0kg2-1309322000-ad4c894044506f73082e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coroloside 40V, Negative-QTOF	splash10-0kft-2209000000-3690d25f242f5a2f7586	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coroloside 10V, Positive-QTOF	splash10-05n0-0003925000-6f43f13f7aa8321ccc2c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coroloside 20V, Positive-QTOF	splash10-06dr-0322913000-8b7839ecda4443bd90f9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coroloside 40V, Positive-QTOF	splash10-0a4i-5946341000-e717bf3341f649fc1dba	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coroloside 10V, Negative-QTOF	splash10-014i-0001009000-db0a78c9d489810ed217	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coroloside 20V, Negative-QTOF	splash10-014j-2322139000-9dafe29e88a46c700987	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coroloside 40V, Negative-QTOF	splash10-003r-2902200000-5878ee7d7190048375cd	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

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

FDB002957

KNApSAcK ID

Not Available

Chemspider ID

4715823

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5830982

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Coroloside (HMDB0033703)

MOL for HMDB0033703 (Coroloside)

3D MOL for HMDB0033703 (Coroloside)

3D SDF for HMDB0033703 (Coroloside)

3D-SDF for HMDB0033703 (Coroloside)

PDB for HMDB0033703 (Coroloside)

3D PDB for HMDB0033703 (Coroloside)

SMILES for HMDB0033703 (Coroloside)

INCHI for HMDB0033703 (Coroloside)

Structure for HMDB0033703 (Coroloside)

3D Structure for HMDB0033703 (Coroloside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra