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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:30:38 UTC

Update Date

2022-03-07 02:56:05 UTC

HMDB ID

HMDB0039143

Secondary Accession Numbers

HMDB39143

Metabolite Identification

Common Name

beta-Doradecin

Description

beta-Doradecin, also known as β-doradecin, belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Based on a literature review a small amount of articles have been published on beta-Doradecin.

Structure

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

  Mrv0541 05061310532D          

 43 44  0  0  0  0            999 V2000
   11.4315   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8999    9.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9605    9.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2487    5.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1881    5.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7184    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
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 23 21  2  0  0  0  0
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 28  1  1  0  0  0  0
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 40 36  1  0  0  0  0
 41 34  1  0  0  0  0
 42 37  1  0  0  0  0
 43 38  2  0  0  0  0
M  END

HMDB0039143
     RDKit          3D
beta-Doradecin
 95 96  0  0  0  0  0  0  0  0999 V2000
   11.0089   -1.1220   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7849   -0.0300   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2363   -2.3782   -0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8662    1.0633    2.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 05061310532D          

 43 44  0  0  0  0            999 V2000
   11.4315   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8999    9.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9605    9.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2487    5.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1881    5.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 23 21  2  0  0  0  0
 24 22  2  0  0  0  0
 28  1  1  0  0  0  0
 28 15  2  0  0  0  0
 28 17  1  0  0  0  0
 29  2  1  0  0  0  0
 29 16  2  0  0  0  0
 29 18  1  0  0  0  0
 30  3  1  0  0  0  0
 30 19  2  0  0  0  0
 30 21  1  0  0  0  0
 31  4  1  0  0  0  0
 31 20  2  0  0  0  0
 31 22  1  0  0  0  0
 32  5  1  0  0  0  0
 32 25  1  0  0  0  0
 33  6  1  0  0  0  0
 34 25  1  0  0  0  0
 34 26  1  0  0  0  0
 35 23  1  0  0  0  0
 35 32  2  0  0  0  0
 36 24  1  0  0  0  0
 36 33  2  0  0  0  0
 37 27  2  0  0  0  0
 38 33  1  0  0  0  0
 38 37  1  0  0  0  0
 39  7  1  0  0  0  0
 39  8  1  0  0  0  0
 39 26  1  0  0  0  0
 39 35  1  0  0  0  0
 40  9  1  0  0  0  0
 40 10  1  0  0  0  0
 40 27  1  0  0  0  0
 40 36  1  0  0  0  0
 41 34  1  0  0  0  0
 42 37  1  0  0  0  0
 43 38  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039143

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)C(=O)C(O)=CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,27,34,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15-,29-16+,30-19+,31-20-

> <INCHI_KEY>
GFRPPAKBDXYCAE-YMDWAWDZSA-N

> <FORMULA>
C40H52O3

> <MOLECULAR_WEIGHT>
580.8391

> <EXACT_MASS>
580.39164553

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
72.63962542693164

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-hydroxy-3-[(1E,3Z,5E,7E,9E,11Z,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohexa-2,5-dien-1-one

> <ALOGPS_LOGP>
8.15

> <JCHEM_LOGP>
8.549245019999999

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.907213404525137

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.166671817465378

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0897838885514166

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
197.0352

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.68e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-3-[(1E,3Z,5E,7E,9E,11Z,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohexa-2,5-dien-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039143
     RDKit          3D
beta-Doradecin
 95 96  0  0  0  0  0  0  0  0999 V2000
   11.0089   -1.1220   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7849   -0.0300   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6408    0.2823    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4425   -0.5537   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2285   -0.2264    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500   -1.0722   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2363   -2.3782   -0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328   -0.5864    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7217   -1.4560   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4533   -0.9803    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979   -1.9194   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019   -3.3720   -0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1477   -1.5616   -0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3815   -0.3753    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2000    0.6034    0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9906    1.6437    0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3666    1.5947    0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8462    0.2776    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443    2.6928    1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4650    2.5096    0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7035    3.3250    1.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5932    2.4235    1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9045    3.6307    1.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5210    1.4924    0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6354    0.9402   -0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4965   -0.0774   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5453   -0.1830   -2.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6813    0.8111   -3.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3821   -1.1303   -2.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4614   -1.2135   -4.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1786   -2.0500   -2.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0924   -3.0035   -2.6973 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0460   -2.0193   -0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1152   -1.1510   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7477   -2.2083   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1253   -1.1347    1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5460    1.2513    1.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7789    0.5141    2.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7581    2.4882    0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8480    1.6203    1.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0476    0.8362    1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0773   -0.4758    1.7714 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9954    0.8493   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7888   -1.8550   -1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1556   -1.7684   -1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3724   -0.6297   -2.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5963   -1.4895   -0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0366    0.6738    0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537   -2.6398   -1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3690   -3.2428   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1185   -2.4577   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349    0.3841    0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319   -2.4478   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940    0.0099    0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7905   -3.4702   -1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465   -3.7493   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7657   -3.9633   -0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356   -2.4433   -0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763   -0.7365   -0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191    1.2994    0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7251    2.6672    1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6147   -0.4903    0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479   -0.0634   -0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9471    0.2035   -0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8650    3.6190    1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7915    1.5757    0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6786    4.2916    1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7584    4.2146    0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7138    2.9404    1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5103    3.8267    2.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2567    1.1269    1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8720    1.4057   -1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0809    0.8158   -4.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6277    0.5948   -3.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9542    1.8306   -2.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8946   -2.8204   -3.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6513   -2.6836   -0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7320   -2.3113   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0239   -1.5526    0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0886   -3.0250    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4305   -2.2009    1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0927   -0.9677    1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8084   -0.4322    1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4521    0.5309    3.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6767   -0.5624    2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8662    1.0633    2.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9378    2.5684    1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3139    2.5514   -0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4312    3.4073    1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8632    1.4679    3.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0808    2.6663    1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9684    1.3366    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7074   -1.0301    1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8375    0.5446   -0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6323    1.9107   -0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
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 43 95  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      21.339  20.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.006  13.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.004  20.020   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.340   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.671  13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.674  13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.013  17.350   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.993  17.350   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.331   9.600   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.351   9.600   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.673  16.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.339  15.400   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.672  18.480   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.006  10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.673  17.710   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.339  13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.005  17.710   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.673  11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.338  17.710   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.006   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.671  17.710   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.674   9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.671  16.170   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.674  10.780   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      30.675  11.550   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.339  18.480   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.673  13.090   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.004  18.480   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.340   8.470   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      28.007  13.090   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.337  15.400   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      28.007  11.550   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      30.675  13.090   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      29.341  13.860   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.003  16.170   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      29.341  10.780   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.336  13.090   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      32.008  13.860   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      29.341  15.400   0.000  0.00  0.00           O+0
CONECT    1   28                                                            
CONECT    2   29                                                            
CONECT    3   30                                                            
CONECT    4   31                                                            
CONECT    5   32                                                            
CONECT    6   33                                                            
CONECT    7   39                                                            
CONECT    8   39                                                            
CONECT    9   40                                                            
CONECT   10   40                                                            
CONECT   11   12   15                                                       
CONECT   12   11   16                                                       
CONECT   13   17   19                                                       
CONECT   14   18   20                                                       
CONECT   15   11   28                                                       
CONECT   16   12   29                                                       
CONECT   17   13   28                                                       
CONECT   18   14   29                                                       
CONECT   19   13   30                                                       
CONECT   20   14   31                                                       
CONECT   21   23   30                                                       
CONECT   22   24   31                                                       
CONECT   23   21   35                                                       
CONECT   24   22   36                                                       
CONECT   25   32   34                                                       
CONECT   26   34   39                                                       
CONECT   27   37   40                                                       
CONECT   28    1   15   17                                                  
CONECT   29    2   16   18                                                  
CONECT   30    3   19   21                                                  
CONECT   31    4   20   22                                                  
CONECT   32    5   25   35                                                  
CONECT   33    6   36   38                                                  
CONECT   34   25   26   41                                                  
CONECT   35   23   32   39                                                  
CONECT   36   24   33   40                                                  
CONECT   37   27   38   42                                                  
CONECT   38   33   37   43                                                  
CONECT   39    7    8   26   35                                             
CONECT   40    9   10   27   36                                             
CONECT   41   34                                                            
CONECT   42   37                                                            
CONECT   43   38                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

COMPND    HMDB0039143
HETATM    1  C1  UNL     1      11.009  -1.122  -1.415  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.785  -0.030  -0.455  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.641   0.282   0.121  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.443  -0.554  -0.226  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.228  -0.226   0.110  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.050  -1.072  -0.195  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.236  -2.378  -0.828  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.833  -0.586   0.105  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.722  -1.456  -0.190  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.453  -0.980   0.021  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.398  -1.919  -0.280  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.702  -3.372  -0.651  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.148  -1.562  -0.195  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.382  -0.375   0.139  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.200   0.603   0.405  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.991   1.644   0.691  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.367   1.595   0.595  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.846   0.278   0.119  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.244   2.693   1.029  1.00  0.00           C  
HETATM   20  C20 UNL     1      -5.465   2.510   0.954  1.00  0.00           C  
HETATM   21  C21 UNL     1      -6.703   3.325   1.297  1.00  0.00           C  
HETATM   22  C22 UNL     1      -7.593   2.423   1.011  1.00  0.00           C  
HETATM   23  C23 UNL     1      -8.905   3.631   1.546  1.00  0.00           C  
HETATM   24  C24 UNL     1      -8.521   1.492   0.730  1.00  0.00           C  
HETATM   25  C25 UNL     1      -8.635   0.940  -0.507  1.00  0.00           C  
HETATM   26  C26 UNL     1      -9.497  -0.077  -0.990  1.00  0.00           C  
HETATM   27  C27 UNL     1      -9.545  -0.183  -2.371  1.00  0.00           C  
HETATM   28  C28 UNL     1      -8.681   0.811  -3.103  1.00  0.00           C  
HETATM   29  C29 UNL     1     -10.382  -1.130  -2.959  1.00  0.00           C  
HETATM   30  O1  UNL     1     -10.461  -1.214  -4.250  1.00  0.00           O  
HETATM   31  C30 UNL     1     -11.179  -2.050  -2.233  1.00  0.00           C  
HETATM   32  O2  UNL     1     -12.092  -3.003  -2.697  1.00  0.00           O  
HETATM   33  C31 UNL     1     -11.046  -2.019  -0.896  1.00  0.00           C  
HETATM   34  C32 UNL     1     -10.115  -1.151  -0.226  1.00  0.00           C  
HETATM   35  C33 UNL     1      -8.748  -2.208  -0.351  1.00  0.00           C  
HETATM   36  C34 UNL     1     -10.125  -1.135   1.258  1.00  0.00           C  
HETATM   37  C35 UNL     1       9.546   1.251   1.251  1.00  0.00           C  
HETATM   38  C36 UNL     1       8.779   0.514   2.392  1.00  0.00           C  
HETATM   39  C37 UNL     1       8.758   2.488   0.946  1.00  0.00           C  
HETATM   40  C38 UNL     1      10.848   1.620   1.857  1.00  0.00           C  
HETATM   41  C39 UNL     1      12.048   0.836   1.395  1.00  0.00           C  
HETATM   42  O3  UNL     1      12.077  -0.476   1.771  1.00  0.00           O  
HETATM   43  C40 UNL     1      11.995   0.849  -0.151  1.00  0.00           C  
HETATM   44  H1  UNL     1      11.789  -1.855  -1.019  1.00  0.00           H  
HETATM   45  H2  UNL     1      10.156  -1.768  -1.646  1.00  0.00           H  
HETATM   46  H3  UNL     1      11.372  -0.630  -2.358  1.00  0.00           H  
HETATM   47  H4  UNL     1       8.596  -1.489  -0.726  1.00  0.00           H  
HETATM   48  H5  UNL     1       7.037   0.674   0.618  1.00  0.00           H  
HETATM   49  H6  UNL     1       5.354  -2.640  -1.497  1.00  0.00           H  
HETATM   50  H7  UNL     1       6.369  -3.243  -0.160  1.00  0.00           H  
HETATM   51  H8  UNL     1       7.118  -2.458  -1.516  1.00  0.00           H  
HETATM   52  H9  UNL     1       4.735   0.384   0.536  1.00  0.00           H  
HETATM   53  H10 UNL     1       3.832  -2.448  -0.545  1.00  0.00           H  
HETATM   54  H11 UNL     1       2.394   0.010   0.370  1.00  0.00           H  
HETATM   55  H12 UNL     1       1.791  -3.470  -1.718  1.00  0.00           H  
HETATM   56  H13 UNL     1       2.547  -3.749  -0.021  1.00  0.00           H  
HETATM   57  H14 UNL     1       0.766  -3.963  -0.359  1.00  0.00           H  
HETATM   58  H15 UNL     1      -0.536  -2.443  -0.419  1.00  0.00           H  
HETATM   59  H16 UNL     1      -1.576  -0.736  -0.647  1.00  0.00           H  
HETATM   60  H17 UNL     1      -0.019   1.299   0.716  1.00  0.00           H  
HETATM   61  H18 UNL     1      -1.725   2.667   1.057  1.00  0.00           H  
HETATM   62  H19 UNL     1      -3.615  -0.490   0.899  1.00  0.00           H  
HETATM   63  H20 UNL     1      -3.348  -0.063  -0.844  1.00  0.00           H  
HETATM   64  H21 UNL     1      -4.947   0.204  -0.035  1.00  0.00           H  
HETATM   65  H22 UNL     1      -3.865   3.619   1.377  1.00  0.00           H  
HETATM   66  H23 UNL     1      -5.791   1.576   0.420  1.00  0.00           H  
HETATM   67  H24 UNL     1      -6.679   4.292   1.607  1.00  0.00           H  
HETATM   68  H25 UNL     1      -8.758   4.215   0.680  1.00  0.00           H  
HETATM   69  H26 UNL     1      -9.714   2.940   1.502  1.00  0.00           H  
HETATM   70  H27 UNL     1      -8.510   3.827   2.479  1.00  0.00           H  
HETATM   71  H28 UNL     1      -9.257   1.127   1.451  1.00  0.00           H  
HETATM   72  H29 UNL     1      -7.872   1.406  -1.169  1.00  0.00           H  
HETATM   73  H30 UNL     1      -9.081   0.816  -4.157  1.00  0.00           H  
HETATM   74  H31 UNL     1      -7.628   0.595  -3.116  1.00  0.00           H  
HETATM   75  H32 UNL     1      -8.954   1.831  -2.694  1.00  0.00           H  
HETATM   76  H33 UNL     1     -12.895  -2.820  -3.278  1.00  0.00           H  
HETATM   77  H34 UNL     1     -11.651  -2.684  -0.268  1.00  0.00           H  
HETATM   78  H35 UNL     1      -8.732  -2.311  -1.442  1.00  0.00           H  
HETATM   79  H36 UNL     1      -8.024  -1.553   0.087  1.00  0.00           H  
HETATM   80  H37 UNL     1      -9.089  -3.025   0.241  1.00  0.00           H  
HETATM   81  H38 UNL     1     -10.431  -2.201   1.641  1.00  0.00           H  
HETATM   82  H39 UNL     1      -9.093  -0.968   1.637  1.00  0.00           H  
HETATM   83  H40 UNL     1     -10.808  -0.432   1.724  1.00  0.00           H  
HETATM   84  H41 UNL     1       9.452   0.531   3.299  1.00  0.00           H  
HETATM   85  H42 UNL     1       8.677  -0.562   2.134  1.00  0.00           H  
HETATM   86  H43 UNL     1       7.866   1.063   2.646  1.00  0.00           H  
HETATM   87  H44 UNL     1       7.938   2.568   1.733  1.00  0.00           H  
HETATM   88  H45 UNL     1       8.314   2.551  -0.069  1.00  0.00           H  
HETATM   89  H46 UNL     1       9.431   3.407   1.140  1.00  0.00           H  
HETATM   90  H47 UNL     1      10.863   1.468   3.005  1.00  0.00           H  
HETATM   91  H48 UNL     1      11.081   2.666   1.613  1.00  0.00           H  
HETATM   92  H49 UNL     1      12.968   1.337   1.708  1.00  0.00           H  
HETATM   93  H50 UNL     1      12.707  -1.030   1.225  1.00  0.00           H  
HETATM   94  H51 UNL     1      12.837   0.545  -0.675  1.00  0.00           H  
HETATM   95  H52 UNL     1      11.632   1.911  -0.418  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3    3   43
CONECT    3    4   37
CONECT    4    5    5   47
CONECT    5    6   48
CONECT    6    7    8    8
CONECT    7   49   50   51
CONECT    8    9   52
CONECT    9   10   10   53
CONECT   10   11   54
CONECT   11   12   13   13
CONECT   12   55   56   57
CONECT   13   14   58
CONECT   14   15   15   59
CONECT   15   16   60
CONECT   16   17   17   61
CONECT   17   18   19
CONECT   18   62   63   64
CONECT   19   20   20   65
CONECT   20   21   66
CONECT   21   22   22   67
CONECT   22   23   24
CONECT   23   68   69   70
CONECT   24   25   25   71
CONECT   25   26   72
CONECT   26   27   27   34
CONECT   27   28   29
CONECT   28   73   74   75
CONECT   29   30   30   31
CONECT   31   32   33   33
CONECT   32   76
CONECT   33   34   77
CONECT   34   35   36
CONECT   35   78   79   80
CONECT   36   81   82   83
CONECT   37   38   39   40
CONECT   38   84   85   86
CONECT   39   87   88   89
CONECT   40   41   90   91
CONECT   41   42   43   92
CONECT   42   93
CONECT   43   94   95
END

HMDB0039143
     RDKit          3D
beta-Doradecin
 95 96  0  0  0  0  0  0  0  0999 V2000
   11.0089   -1.1220   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7849   -0.0300   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6408    0.2823    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4425   -0.5537   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2285   -0.2264    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500   -1.0722   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2363   -2.3782   -0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328   -0.5864    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7217   -1.4560   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4533   -0.9803    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979   -1.9194   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019   -3.3720   -0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1477   -1.5616   -0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3815   -0.3753    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2000    0.6034    0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9906    1.6437    0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3666    1.5947    0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8462    0.2776    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443    2.6928    1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4650    2.5096    0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7035    3.3250    1.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5932    2.4235    1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9045    3.6307    1.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5210    1.4924    0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6354    0.9402   -0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4965   -0.0774   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5453   -0.1830   -2.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6813    0.8111   -3.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3821   -1.1303   -2.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4614   -1.2135   -4.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1786   -2.0500   -2.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0924   -3.0035   -2.6973 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0460   -2.0193   -0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1152   -1.1510   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7477   -2.2083   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1253   -1.1347    1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5460    1.2513    1.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7789    0.5141    2.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7581    2.4882    0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8480    1.6203    1.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0476    0.8362    1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0773   -0.4758    1.7714 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9954    0.8493   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7888   -1.8550   -1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1556   -1.7684   -1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3724   -0.6297   -2.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5963   -1.4895   -0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0366    0.6738    0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537   -2.6398   -1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3690   -3.2428   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1185   -2.4577   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349    0.3841    0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319   -2.4478   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940    0.0099    0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7905   -3.4702   -1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465   -3.7493   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7657   -3.9633   -0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356   -2.4433   -0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763   -0.7365   -0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191    1.2994    0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7251    2.6672    1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6147   -0.4903    0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479   -0.0634   -0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9471    0.2035   -0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8650    3.6190    1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7915    1.5757    0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6786    4.2916    1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7584    4.2146    0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7138    2.9404    1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5103    3.8267    2.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2567    1.1269    1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8720    1.4057   -1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0809    0.8158   -4.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6277    0.5948   -3.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9542    1.8306   -2.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8946   -2.8204   -3.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6513   -2.6836   -0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7320   -2.3113   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0239   -1.5526    0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0886   -3.0250    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4305   -2.2009    1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0927   -0.9677    1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8084   -0.4322    1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4521    0.5309    3.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6767   -0.5624    2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8662    1.0633    2.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9378    2.5684    1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3139    2.5514   -0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4312    3.4073    1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8632    1.4679    3.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0808    2.6663    1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9684    1.3366    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7074   -1.0301    1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8375    0.5446   -0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6323    1.9107   -0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
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 43 95  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
b-Doradecin	Generator
Β-doradecin	Generator
3'-Hydroxy-3,4-diketo-b-carotene	HMDB
3'-Hydroxy-b,b-carotene-3,4-dione	HMDB
3-Hydroxyeuglenanone	HMDB
Dehydroadonixanthin	HMDB

Chemical Formula

C₄₀H₅₂O₃

Average Molecular Weight

580.8391

Monoisotopic Molecular Weight

580.39164553

IUPAC Name

6-hydroxy-3-[(1E,3Z,5E,7E,9E,11Z,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohexa-2,5-dien-1-one

Traditional Name

6-hydroxy-3-[(1E,3Z,5E,7E,9E,11Z,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohexa-2,5-dien-1-one

CAS Registry Number

31460-54-5

SMILES

C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)C(=O)C(O)=CC1(C)C

InChI Identifier

InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,27,34,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15-,29-16+,30-19+,31-20-

InChI Key

GFRPPAKBDXYCAE-YMDWAWDZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Cyclic ketone
Secondary alcohol
Ketone
Enol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039143)

Source

Endogenous

Endogenous (HMDB: HMDB0039143)

Animal

Animal (HMDB: HMDB0039143)

Exogenous

Food

Food (HMDB: HMDB0039143)

Aquatic origin

Fish

Fishes (FooDB: FOOD00865)

Exogenous (HMDB: HMDB0039143)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0039143)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0039143)

Lipid metabolism pathway (HMDB: HMDB0039143)

Cellular process

Cell signaling (HMDB: HMDB0039143)

Biochemical process

Lipid transport (HMDB: HMDB0039143)

Role

Biological role

Energy source (HMDB: HMDB0039143)

Industrial application

Manufacturing industry

Material processing agent

Solid material processing agent

Protective agent

Antioxidant (HMDB: HMDB0039143)

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039143)

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	3.5e-09 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00057 g/L	ALOGPS
logP	8.15	ALOGPS
logP	8.55	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	10.17	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	197.04 m³·mol⁻¹	ChemAxon
Polarizability	72.64 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	259.28	30932474
DeepCCS	[M-H]-	257.338	30932474
DeepCCS	[M-2H]-	290.577	30932474
DeepCCS	[M+Na]+	265.021	30932474
AllCCS	[M+H]+	257.5	32859911
AllCCS	[M+H-H2O]+	255.7	32859911
AllCCS	[M+NH4]+	259.0	32859911
AllCCS	[M+Na]+	259.5	32859911
AllCCS	[M-H]-	229.1	32859911
AllCCS	[M+Na-2H]-	232.7	32859911
AllCCS	[M+HCOO]-	236.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
beta-Doradecin	C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)C(=O)C(O)=CC1(C)C	6831.1	Standard polar	33892256
beta-Doradecin	C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)C(=O)C(O)=CC1(C)C	4852.2	Standard non polar	33892256
beta-Doradecin	C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)C(=O)C(O)=CC1(C)C	4633.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
beta-Doradecin,1TMS,isomer #1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C2=C(C)C(=O)C(O)=CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)C1	4899.5	Semi standard non polar	33892256
beta-Doradecin,1TMS,isomer #2	CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C2=C(C)C(=O)C(O[Si](C)(C)C)=CC2(C)C)C(C)(C)CC(O)C1	4798.2	Semi standard non polar	33892256
beta-Doradecin,2TMS,isomer #1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C2=C(C)C(=O)C(O[Si](C)(C)C)=CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)C1	4711.8	Semi standard non polar	33892256
beta-Doradecin,1TBDMS,isomer #1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C2=C(C)C(=O)C(O)=CC2(C)C)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1	5140.6	Semi standard non polar	33892256
beta-Doradecin,1TBDMS,isomer #2	CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C2=C(C)C(=O)C(O[Si](C)(C)C(C)(C)C)=CC2(C)C)C(C)(C)CC(O)C1	5002.5	Semi standard non polar	33892256
beta-Doradecin,2TBDMS,isomer #1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C2=C(C)C(=O)C(O[Si](C)(C)C(C)(C)C)=CC2(C)C)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1	5156.9	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 - beta-Doradecin GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-1000190000-e0fccd594011001b4410	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Doradecin GC-MS (1 TMS) - 70eV, Positive	splash10-000i-4000029000-5794ec6a590bdad34010	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Doradecin GC-MS ("beta-Doradecin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Doradecin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Doradecin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Doradecin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Doradecin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Doradecin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	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 - beta-Doradecin 10V, Positive-QTOF	splash10-03e9-0121390000-6b516fb1706f5a837395	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Doradecin 20V, Positive-QTOF	splash10-01ta-0369710000-4eb7c588a7e4f27adb3c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Doradecin 40V, Positive-QTOF	splash10-0cgi-4159420000-2189cab2254c1a6a5fe4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Doradecin 10V, Negative-QTOF	splash10-004i-0000090000-8ab7dd7ba0f26071d586	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Doradecin 20V, Negative-QTOF	splash10-01t9-0000090000-c4e3e111dcda20a169b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Doradecin 40V, Negative-QTOF	splash10-03di-1211190000-2ec6371e4e94a47c98ee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Doradecin 10V, Negative-QTOF	splash10-004i-0102090000-4d9f23514d1e05c52322	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Doradecin 20V, Negative-QTOF	splash10-004i-0125190000-90fe51b06901266187ab	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Doradecin 40V, Negative-QTOF	splash10-01ot-0339420000-85cdd253d0b56fcf4e72	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Doradecin 10V, Positive-QTOF	splash10-001i-0292680000-f98999f2330f7534882a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Doradecin 20V, Positive-QTOF	splash10-03xr-0495750000-910cb20c92a641f01a9a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Doradecin 40V, Positive-QTOF	splash10-0ar9-1009600000-e45f881400d974d8e07d	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB018663

KNApSAcK ID

C00054410

Chemspider ID

35014750

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752562

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1874641

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 beta-Doradecin (HMDB0039143)

MOL for HMDB0039143 (beta-Doradecin)

3D MOL for HMDB0039143 (beta-Doradecin)

3D SDF for HMDB0039143 (beta-Doradecin)

3D-SDF for HMDB0039143 (beta-Doradecin)

PDB for HMDB0039143 (beta-Doradecin)

3D PDB for HMDB0039143 (beta-Doradecin)

SMILES for HMDB0039143 (beta-Doradecin)

INCHI for HMDB0039143 (beta-Doradecin)

Structure for HMDB0039143 (beta-Doradecin)

3D Structure for HMDB0039143 (beta-Doradecin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra