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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:31:45 UTC

Update Date

2021-09-26 23:00:45 UTC

HMDB ID

HMDB0249707

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Caudatin

Description

14-acetyl-5,10,11,14-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-16-yl 3,4-dimethylpent-2-enoate belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. 14-acetyl-5,10,11,14-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-16-yl 3,4-dimethylpent-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Caudatin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Caudatin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004171518252D          

 35 38  0  0  0  0            999 V2000
    4.9691   -0.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6888   -0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767   -0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449   -0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328   -0.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525    0.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -1.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702   -4.1909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844   -1.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -2.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191   -3.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676   -1.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895   -1.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5964    0.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
  9 33  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  0  0  0  0
  4 35  1  0  0  0  0
M  END

HMDB0249707
     RDKit          3D
Caudatin
 77 80  0  0  0  0  0  0  0  0999 V2000
    2.3369    3.8051   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544    2.8653   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    2.6017   -1.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313    2.3558    1.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160    2.6825    2.2088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126    3.3500    1.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254    2.6458    1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3195    1.2455    1.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676    1.4952    3.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2828    0.2154    1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7135   -0.4615    2.4201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5533    0.9547    0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5451   -0.0197    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626   -1.1349   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3412   -2.0595   -0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1665   -2.2470   -2.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1915   -3.5901   -2.5315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0615   -1.4580   -2.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7528   -1.4588   -2.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8753   -1.5330   -0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239   -3.0466   -0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460   -0.8169    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501   -0.3497   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4365   -0.0798    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327   -0.1549    0.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900   -1.1991    0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449   -2.1010    1.0457 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595   -1.3595   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5811   -0.5000   -0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8998    0.7504   -1.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9810   -0.7076   -1.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5537   -1.9991   -0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8939    0.4103   -0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500    1.0185    1.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6958    0.5279    2.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307    4.8533   -0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8300    3.7563   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0313    3.6624    0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7448    3.6743    2.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    3.4404    2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041    4.3086    1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5995    2.6682   -0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542    3.0118    1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5273    0.6064    3.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923   -1.1171    2.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9445    1.4396    1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    1.7845    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6228    0.1853    0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3302   -1.6327   -0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3044   -3.0457   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1184   -1.8260   -2.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4472   -4.1876   -1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8713   -1.9011   -3.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3883   -0.4165   -2.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2188   -0.5441   -2.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307   -2.3041   -2.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4288   -3.2298    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6807   -3.2242    0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8920   -3.6736   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3262   -1.6035    0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3387   -1.2596   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3134   -1.0534    1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4946   -2.2418    0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0515    0.4406   -1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5943    1.3584   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715    1.3606   -2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -0.7301   -2.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644   -2.0364    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6088   -2.0466   -1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0025   -2.8812   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8408    0.2971   -1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2044    0.2562    0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5025    1.4076   -1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7850    0.3940    2.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522    1.3648    3.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 36  1  0
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 32 70  1  0
 32 71  1  0
 33 72  1  0
 33 73  1  0
 33 74  1  0
 35 75  1  0
 35 76  1  0
 35 77  1  0
M  END


  Mrv1533004171518252D          

 35 38  0  0  0  0            999 V2000
    4.9691   -0.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6888   -0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767   -0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449   -0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328   -0.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525    0.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -1.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
  9 33  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  0  0  0  0
  4 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249707

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(C)=CC(=O)OC1CC2C3(C)CCC(O)CC3=CCC2(O)C2(O)CCC(O)(C(C)=O)C12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H42O7/c1-16(2)17(3)13-23(31)35-22-15-21-24(5)9-8-20(30)14-19(24)7-10-27(21,33)28(34)12-11-26(32,18(4)29)25(22,28)6/h7,13,16,20-22,30,32-34H,8-12,14-15H2,1-6H3

> <INCHI_KEY>
VWLXIXALPNYWFH-UHFFFAOYSA-N

> <FORMULA>
C28H42O7

> <MOLECULAR_WEIGHT>
490.637

> <EXACT_MASS>
490.293053692

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
53.7939080430009

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-acetyl-5,10,11,14-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-16-yl 3,4-dimethylpent-2-enoate

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.3107197010000027

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.149980710398165

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.39259061195757

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972425610383685

> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002

> <JCHEM_REFRACTIVITY>
132.40169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-acetyl-5,10,11,14-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-16-yl 3,4-dimethylpent-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249707
     RDKit          3D
Caudatin
 77 80  0  0  0  0  0  0  0  0999 V2000
    2.3369    3.8051   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544    2.8653   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    2.6017   -1.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313    2.3558    1.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160    2.6825    2.2088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126    3.3500    1.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254    2.6458    1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3195    1.2455    1.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676    1.4952    3.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2828    0.2154    1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7135   -0.4615    2.4201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5533    0.9547    0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5451   -0.0197    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626   -1.1349   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3412   -2.0595   -0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1665   -2.2470   -2.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1915   -3.5901   -2.5315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0615   -1.4580   -2.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7528   -1.4588   -2.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8753   -1.5330   -0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239   -3.0466   -0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460   -0.8169    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501   -0.3497   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4365   -0.0798    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327   -0.1549    0.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900   -1.1991    0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449   -2.1010    1.0457 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595   -1.3595   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5811   -0.5000   -0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8998    0.7504   -1.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9810   -0.7076   -1.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5537   -1.9991   -0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8939    0.4103   -0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500    1.0185    1.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6958    0.5279    2.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307    4.8533   -0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8300    3.7563   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0313    3.6624    0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7448    3.6743    2.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    3.4404    2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041    4.3086    1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5995    2.6682   -0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542    3.0118    1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5273    0.6064    3.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923   -1.1171    2.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9445    1.4396    1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    1.7845    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6228    0.1853    0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3302   -1.6327   -0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3044   -3.0457   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1184   -1.8260   -2.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4472   -4.1876   -1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8713   -1.9011   -3.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3883   -0.4165   -2.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2188   -0.5441   -2.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307   -2.3041   -2.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4288   -3.2298    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6807   -3.2242    0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8920   -3.6736   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3262   -1.6035    0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3387   -1.2596   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783    0.4430   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3134   -1.0534    1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4946   -2.2418    0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0515    0.4406   -1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5943    1.3584   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715    1.3606   -2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -0.7301   -2.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644   -2.0364    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6088   -2.0466   -1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0025   -2.8812   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8408    0.2971   -1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2044    0.2562    0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5025    1.4076   -1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095   -0.4055    3.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    0.3940    2.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522    1.3648    3.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 24 34  1  0
 34 35  1  0
 34  4  1  0
 34  8  1  0
 22 10  1  0
 20 14  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  9 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 28 64  1  0
 30 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  0
 32 69  1  0
 32 70  1  0
 32 71  1  0
 33 72  1  0
 33 73  1  0
 33 74  1  0
 35 75  1  0
 35 76  1  0
 35 77  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       9.276  -1.849   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.752  -0.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.745   0.777   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.237  -0.129   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.244  -1.307   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.728  -1.036   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.205   0.413   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.735  -2.213   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.290  -4.203   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.312  -7.735   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.678  -7.823   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.838  -3.353   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.210  -4.618   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.782  -5.795   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.313  -3.169   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.594  -3.453   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.713   1.319   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   35                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   33                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   22                                                  
CONECT   12   11   13   14   19                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   12   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   11   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   25   26   33                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   33                                             
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28    9   24   34                                             
CONECT   34   33                                                            
CONECT   35    4                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0249707
HETATM    1  C1  UNL     1       2.337   3.805  -0.154  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.154   2.865  -0.061  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.625   2.602  -1.106  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.731   2.356   1.222  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.716   2.683   2.209  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.413   3.350   1.655  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.625   2.646   1.052  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.320   1.245   1.636  1.00  0.00           C  
HETATM    9  O3  UNL     1      -1.468   1.495   3.027  1.00  0.00           O  
HETATM   10  C7  UNL     1      -2.283   0.215   1.237  1.00  0.00           C  
HETATM   11  O4  UNL     1      -2.713  -0.462   2.420  1.00  0.00           O  
HETATM   12  C8  UNL     1      -3.553   0.955   0.828  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.545  -0.020   0.373  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.263  -1.135  -0.226  1.00  0.00           C  
HETATM   15  C11 UNL     1      -5.341  -2.060  -0.653  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.166  -2.247  -2.149  1.00  0.00           C  
HETATM   17  O5  UNL     1      -5.192  -3.590  -2.532  1.00  0.00           O  
HETATM   18  C13 UNL     1      -4.061  -1.458  -2.748  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.753  -1.459  -2.030  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.875  -1.533  -0.519  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.724  -3.047  -0.199  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.846  -0.817   0.254  1.00  0.00           C  
HETATM   23  C18 UNL     1      -0.650  -0.350  -0.584  1.00  0.00           C  
HETATM   24  C19 UNL     1       0.437  -0.080   0.447  1.00  0.00           C  
HETATM   25  O6  UNL     1       1.733  -0.155   0.010  1.00  0.00           O  
HETATM   26  C20 UNL     1       2.590  -1.199   0.301  1.00  0.00           C  
HETATM   27  O7  UNL     1       2.045  -2.101   1.046  1.00  0.00           O  
HETATM   28  C21 UNL     1       3.959  -1.359  -0.131  1.00  0.00           C  
HETATM   29  C22 UNL     1       4.581  -0.500  -0.888  1.00  0.00           C  
HETATM   30  C23 UNL     1       3.900   0.750  -1.376  1.00  0.00           C  
HETATM   31  C24 UNL     1       5.981  -0.708  -1.305  1.00  0.00           C  
HETATM   32  C25 UNL     1       6.554  -1.999  -0.786  1.00  0.00           C  
HETATM   33  C26 UNL     1       6.894   0.410  -0.834  1.00  0.00           C  
HETATM   34  C27 UNL     1       0.150   1.019   1.384  1.00  0.00           C  
HETATM   35  C28 UNL     1       0.696   0.528   2.772  1.00  0.00           C  
HETATM   36  H1  UNL     1       1.931   4.853  -0.063  1.00  0.00           H  
HETATM   37  H2  UNL     1       2.830   3.756  -1.123  1.00  0.00           H  
HETATM   38  H3  UNL     1       3.031   3.662   0.685  1.00  0.00           H  
HETATM   39  H4  UNL     1       1.745   3.674   2.333  1.00  0.00           H  
HETATM   40  H5  UNL     1      -0.464   3.440   2.729  1.00  0.00           H  
HETATM   41  H6  UNL     1      -0.304   4.309   1.147  1.00  0.00           H  
HETATM   42  H7  UNL     1      -1.599   2.668  -0.031  1.00  0.00           H  
HETATM   43  H8  UNL     1      -2.554   3.012   1.523  1.00  0.00           H  
HETATM   44  H9  UNL     1      -1.527   0.606   3.497  1.00  0.00           H  
HETATM   45  H10 UNL     1      -3.392  -1.117   2.107  1.00  0.00           H  
HETATM   46  H11 UNL     1      -3.945   1.440   1.771  1.00  0.00           H  
HETATM   47  H12 UNL     1      -3.381   1.785   0.133  1.00  0.00           H  
HETATM   48  H13 UNL     1      -5.623   0.185   0.540  1.00  0.00           H  
HETATM   49  H14 UNL     1      -6.330  -1.633  -0.382  1.00  0.00           H  
HETATM   50  H15 UNL     1      -5.304  -3.046  -0.121  1.00  0.00           H  
HETATM   51  H16 UNL     1      -6.118  -1.826  -2.602  1.00  0.00           H  
HETATM   52  H17 UNL     1      -5.447  -4.188  -1.768  1.00  0.00           H  
HETATM   53  H18 UNL     1      -3.871  -1.901  -3.771  1.00  0.00           H  
HETATM   54  H19 UNL     1      -4.388  -0.417  -2.971  1.00  0.00           H  
HETATM   55  H20 UNL     1      -2.219  -0.544  -2.381  1.00  0.00           H  
HETATM   56  H21 UNL     1      -2.131  -2.304  -2.407  1.00  0.00           H  
HETATM   57  H22 UNL     1      -3.429  -3.230   0.635  1.00  0.00           H  
HETATM   58  H23 UNL     1      -1.681  -3.224   0.137  1.00  0.00           H  
HETATM   59  H24 UNL     1      -2.892  -3.674  -1.065  1.00  0.00           H  
HETATM   60  H25 UNL     1      -1.326  -1.603   0.910  1.00  0.00           H  
HETATM   61  H26 UNL     1      -0.339  -1.260  -1.139  1.00  0.00           H  
HETATM   62  H27 UNL     1      -0.878   0.443  -1.258  1.00  0.00           H  
HETATM   63  H28 UNL     1       0.313  -1.053   1.083  1.00  0.00           H  
HETATM   64  H29 UNL     1       4.495  -2.242   0.192  1.00  0.00           H  
HETATM   65  H30 UNL     1       3.052   0.441  -1.993  1.00  0.00           H  
HETATM   66  H31 UNL     1       3.594   1.358  -0.475  1.00  0.00           H  
HETATM   67  H32 UNL     1       4.572   1.361  -2.008  1.00  0.00           H  
HETATM   68  H33 UNL     1       6.020  -0.730  -2.399  1.00  0.00           H  
HETATM   69  H34 UNL     1       6.564  -2.036   0.334  1.00  0.00           H  
HETATM   70  H35 UNL     1       7.609  -2.047  -1.144  1.00  0.00           H  
HETATM   71  H36 UNL     1       6.002  -2.881  -1.121  1.00  0.00           H  
HETATM   72  H37 UNL     1       7.841   0.297  -1.421  1.00  0.00           H  
HETATM   73  H38 UNL     1       7.204   0.256   0.232  1.00  0.00           H  
HETATM   74  H39 UNL     1       6.502   1.408  -1.042  1.00  0.00           H  
HETATM   75  H40 UNL     1       0.209  -0.405   3.051  1.00  0.00           H  
HETATM   76  H41 UNL     1       1.785   0.394   2.600  1.00  0.00           H  
HETATM   77  H42 UNL     1       0.552   1.365   3.457  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    3    4
CONECT    4    5    6   34
CONECT    5   39
CONECT    6    7   40   41
CONECT    7    8   42   43
CONECT    8    9   10   34
CONECT    9   44
CONECT   10   11   12   22
CONECT   11   45
CONECT   12   13   46   47
CONECT   13   14   14   48
CONECT   14   15   20
CONECT   15   16   49   50
CONECT   16   17   18   51
CONECT   17   52
CONECT   18   19   53   54
CONECT   19   20   55   56
CONECT   20   21   22
CONECT   21   57   58   59
CONECT   22   23   60
CONECT   23   24   61   62
CONECT   24   25   34   63
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   29   64
CONECT   29   30   31
CONECT   30   65   66   67
CONECT   31   32   33   68
CONECT   32   69   70   71
CONECT   33   72   73   74
CONECT   34   35
CONECT   35   75   76   77
END

HMDB0249707
     RDKit          3D
Caudatin
 77 80  0  0  0  0  0  0  0  0999 V2000
    2.3369    3.8051   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544    2.8653   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    2.6017   -1.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313    2.3558    1.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160    2.6825    2.2088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126    3.3500    1.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254    2.6458    1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3195    1.2455    1.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676    1.4952    3.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2828    0.2154    1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7135   -0.4615    2.4201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5533    0.9547    0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5451   -0.0197    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626   -1.1349   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3412   -2.0595   -0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1665   -2.2470   -2.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1915   -3.5901   -2.5315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0615   -1.4580   -2.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7528   -1.4588   -2.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8753   -1.5330   -0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239   -3.0466   -0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460   -0.8169    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501   -0.3497   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4365   -0.0798    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327   -0.1549    0.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900   -1.1991    0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449   -2.1010    1.0457 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595   -1.3595   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5811   -0.5000   -0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8998    0.7504   -1.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9810   -0.7076   -1.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5537   -1.9991   -0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8939    0.4103   -0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500    1.0185    1.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6958    0.5279    2.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307    4.8533   -0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8300    3.7563   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0313    3.6624    0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7448    3.6743    2.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    3.4404    2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041    4.3086    1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5995    2.6682   -0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542    3.0118    1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5273    0.6064    3.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923   -1.1171    2.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9445    1.4396    1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    1.7845    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6228    0.1853    0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3302   -1.6327   -0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3044   -3.0457   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1184   -1.8260   -2.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4472   -4.1876   -1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8713   -1.9011   -3.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3883   -0.4165   -2.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2188   -0.5441   -2.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307   -2.3041   -2.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4288   -3.2298    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6807   -3.2242    0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8920   -3.6736   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3262   -1.6035    0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3387   -1.2596   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783    0.4430   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3134   -1.0534    1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4946   -2.2418    0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0515    0.4406   -1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5943    1.3584   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715    1.3606   -2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -0.7301   -2.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644   -2.0364    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6088   -2.0466   -1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0025   -2.8812   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8408    0.2971   -1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2044    0.2562    0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5025    1.4076   -1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095   -0.4055    3.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    0.3940    2.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522    1.3648    3.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 24 34  1  0
 34 35  1  0
 34  4  1  0
 34  8  1  0
 22 10  1  0
 20 14  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  9 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 28 64  1  0
 30 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  0
 32 69  1  0
 32 70  1  0
 32 71  1  0
 33 72  1  0
 33 73  1  0
 33 74  1  0
 35 75  1  0
 35 76  1  0
 35 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
14-Acetyl-5,10,11,14-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-7-en-16-yl 3,4-dimethylpent-2-enoic acid	Generator
14-Acetyl-5,10,11,14-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-16-yl 3,4-dimethylpent-2-enoic acid	Generator

Chemical Formula

C₂₈H₄₂O₇

Average Molecular Weight

490.637

Monoisotopic Molecular Weight

490.293053692

IUPAC Name

14-acetyl-5,10,11,14-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-16-yl 3,4-dimethylpent-2-enoate

Traditional Name

14-acetyl-5,10,11,14-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-16-yl 3,4-dimethylpent-2-enoate

CAS Registry Number

Not Available

SMILES

CC(C)C(C)=CC(=O)OC1CC2C3(C)CCC(O)CC3=CCC2(O)C2(O)CCC(O)(C(C)=O)C12C

InChI Identifier

InChI=1S/C28H42O7/c1-16(2)17(3)13-23(31)35-22-15-21-24(5)9-8-20(30)14-19(24)7-10-27(21,33)28(34)12-11-26(32,18(4)29)25(22,28)6/h7,13,16,20-22,30,32-34H,8-12,14-15H2,1-6H3

InChI Key

VWLXIXALPNYWFH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Substituents

Progestogin-skeleton
Steroid ester
20-oxosteroid
3-hydroxy-delta-5-steroid
3-hydroxysteroid
17-hydroxysteroid
Oxosteroid
14-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
Alpha-hydroxy ketone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Ketone
Polyol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.26	ALOGPS
logP	2.31	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.39	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	132.4 m³·mol⁻¹	ChemAxon
Polarizability	53.79 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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-2H]-	240.486	30932474
DeepCCS	[M+Na]+	215.91	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Caudatin	CC(C)C(C)=CC(=O)OC1CC2C3(C)CCC(O)CC3=CCC2(O)C2(O)CCC(O)(C(C)=O)C12C	3661.4	Standard polar	33892256
Caudatin	CC(C)C(C)=CC(=O)OC1CC2C3(C)CCC(O)CC3=CCC2(O)C2(O)CCC(O)(C(C)=O)C12C	3454.2	Standard non polar	33892256
Caudatin	CC(C)C(C)=CC(=O)OC1CC2C3(C)CCC(O)CC3=CCC2(O)C2(O)CCC(O)(C(C)=O)C12C	3744.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Caudatin,5TMS,isomer #1	C=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC=C4CC(O[Si](C)(C)C)CCC4(C)C3CC(OC(=O)C=C(C)C(C)C)C12C	3588.0	Semi standard non polar	33892256
Caudatin,5TMS,isomer #1	C=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC=C4CC(O[Si](C)(C)C)CCC4(C)C3CC(OC(=O)C=C(C)C(C)C)C12C	3611.9	Standard non polar	33892256
Caudatin,5TMS,isomer #1	C=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC=C4CC(O[Si](C)(C)C)CCC4(C)C3CC(OC(=O)C=C(C)C(C)C)C12C	3910.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Caudatin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-3902800000-2005e876d1aeaf2605b8	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Caudatin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Caudatin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Caudatin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Caudatin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Caudatin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Caudatin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Caudatin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Caudatin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Caudatin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Caudatin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Caudatin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Caudatin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Caudatin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Caudatin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Caudatin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Caudatin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Caudatin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Caudatin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Caudatin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Caudatin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Caudatin GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Caudatin GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Caudatin GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Caudatin GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-03	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 - Caudatin 10V, Positive-QTOF	splash10-0abd-0002900000-aa92f3e9811ac6fc8ff4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caudatin 20V, Positive-QTOF	splash10-0a4l-3203900000-e80cef8c6d7d5bf181ac	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caudatin 40V, Positive-QTOF	splash10-05mo-9400000000-5eb6669379aa362e2fcf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caudatin 10V, Negative-QTOF	splash10-000i-0000900000-a54a800d46d864e57d02	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caudatin 20V, Negative-QTOF	splash10-000i-1104900000-2be0e2b0429a1db37048	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caudatin 40V, Negative-QTOF	splash10-0006-4100900000-5df6b2471d67a0dfe399	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73816098

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Caudatin (HMDB0249707)

MOL for HMDB0249707 (Caudatin)

3D MOL for HMDB0249707 (Caudatin)

3D SDF for HMDB0249707 (Caudatin)

3D-SDF for HMDB0249707 (Caudatin)

PDB for HMDB0249707 (Caudatin)

3D PDB for HMDB0249707 (Caudatin)

SMILES for HMDB0249707 (Caudatin)

INCHI for HMDB0249707 (Caudatin)

Structure for HMDB0249707 (Caudatin)

3D Structure for HMDB0249707 (Caudatin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra