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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:24:27 UTC

Update Date

2021-09-26 23:01:51 UTC

HMDB ID

HMDB0250404

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Colforsin daropate

Description

Colforsin daropate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Colforsin daropate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Colforsin daropate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Colforsin daropate 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

  Mrv1652309112109242D          

 36 38  0  0  0  0            999 V2000
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4385   -1.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8258   -1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2630   -0.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1934    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044   -0.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918   -0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  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
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 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
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 14 23  1  0  0  0  0
 13 24  1  0  0  0  0
 12 25  1  0  0  0  0
 11 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END

HMDB0250404
     RDKit          3D
Colforsin daropate
 79 81  0  0  0  0  0  0  0  0999 V2000
   -3.1753    4.3929   -2.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912    3.6905   -1.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7428    0.6605   -0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7068   -0.0259   -0.7004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178    0.2949   -0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633    0.9679   -1.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994    1.0275    0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7353    1.0144    1.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052    2.3671    0.2666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603    0.5547    1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4626   -0.2230    2.2490 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1923    0.1026    3.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1726   -0.7489    4.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342    1.1819    3.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2416   -0.0689   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5825   -0.4134    0.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975    0.2182   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5299    1.1906   -1.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331   -0.2562    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0716    0.6318   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4079    0.2388   -0.1094 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6931    0.4853    1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4417   -1.2411   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3745   -2.8919   -1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2348   -3.5247   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178   -2.1259    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9118   -1.8667    1.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533   -1.1128   -0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4302   -1.3732   -2.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1660   -0.6847    5.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3637    0.8087   -0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1208   -0.2787    1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790   -1.3112   -0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.5418   -1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8817    1.6702   -0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2748    0.5323   -1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1239   -1.1452   -1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4347   -2.9321    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254   -3.9226    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050   -2.3101   -2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584   -2.6838   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165   -3.9723   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184   -4.6118   -0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2545   -4.0643    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
  2  3  1  0
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  5  6  1  0
  6  7  2  0
  6  8  1  0
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  8 10  1  0
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 33 35  1  0
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 12  3  1  0
 35 27  1  0
 35  8  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
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  9 45  1  0
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 31 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  0
 34 76  1  0
 36 77  1  0
 36 78  1  0
 36 79  1  0
M  END

  Mrv1652309112109242D          

 36 38  0  0  0  0            999 V2000
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  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
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 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
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 14 23  1  0  0  0  0
 13 24  1  0  0  0  0
 12 25  1  0  0  0  0
 11 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250404

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)CCC(=O)OC1C(OC(C)=O)C2(C)OC(C)(CC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C27H43NO8/c1-10-24(5)15-18(31)27(33)25(6)17(30)11-13-23(3,4)21(25)20(35-19(32)12-14-28(8)9)22(34-16(2)29)26(27,7)36-24/h10,17,20-22,30,33H,1,11-15H2,2-9H3

> <INCHI_KEY>
RSOZZQTUMVBTMR-UHFFFAOYSA-N

> <FORMULA>
C27H43NO8

> <MOLECULAR_WEIGHT>
509.64

> <EXACT_MASS>
509.298867349

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
54.572086556151305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(acetyloxy)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-dodecahydro-1H-naphtho[2,1-b]pyran-6-yl 3-(dimethylamino)propanoate

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
1.9257522393333335

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.67600487335186

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.568257191917892

> <JCHEM_PKA_STRONGEST_BASIC>
8.224504069206994

> <JCHEM_POLAR_SURFACE_AREA>
122.60000000000001

> <JCHEM_REFRACTIVITY>
131.74799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(acetyloxy)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-hexahydro-2H-naphtho[2,1-b]pyran-6-yl 3-(dimethylamino)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250404
     RDKit          3D
Colforsin daropate
 79 81  0  0  0  0  0  0  0  0999 V2000
   -3.1753    4.3929   -2.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912    3.6905   -1.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7744    2.9519   -0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2503    4.0704    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9670    2.1546   -0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7428    0.6605   -0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7068   -0.0259   -0.7004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178    0.2949   -0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633    0.9679   -1.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994    1.0275    0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7353    1.0144    1.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052    2.3671    0.2666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603    0.5547    1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4626   -0.2230    2.2490 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1923    0.1026    3.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1726   -0.7489    4.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342    1.1819    3.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2416   -0.0689   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5825   -0.4134    0.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975    0.2182   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5299    1.1906   -1.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331   -0.2562    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0716    0.6318   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4079    0.2388   -0.1094 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6931    0.4853    1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3304    1.0598   -0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417   -1.2411   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831   -2.5642   -0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4190   -2.8585    1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745   -2.8919   -1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8854   -3.6664   -0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2348   -3.5247   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178   -2.1259    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9118   -1.8667    1.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533   -1.1128   -0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4302   -1.3732   -2.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8962    4.9457   -3.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2186    4.4442   -1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2694    3.6852   -1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1438    3.7386    1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6361    4.9416    0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388    4.4719    1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8434    2.3410    0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3334    2.3999   -1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637    0.9557   -2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7587    0.7291    1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8283    2.0464    2.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930    0.4281    2.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1710    1.4617    1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660   -0.6847    5.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6423   -0.4118    5.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0498   -1.8131    4.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637    0.8087   -0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1208   -0.2787    1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790   -1.3112   -0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.5418   -1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8817    1.6702   -0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2577   -0.3929    1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7986    0.7069    1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4003    1.3534    1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5593    1.9740   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2748    0.5323   -1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8557    1.3435   -1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1239   -1.1452   -1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209   -2.2813    1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4347   -2.9321    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254   -3.9226    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050   -2.3101   -2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584   -2.6838   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165   -3.9723   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184   -4.6118   -0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8376   -3.8166   -1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2545   -4.0643    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9247   -4.1623   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7745   -2.1290   -0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343   -2.6463    1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7063   -2.4289   -2.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682   -0.8075   -2.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6631   -1.0078   -2.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 18 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 12  3  1  0
 35 27  1  0
 35  8  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  4 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  9 45  1  0
 11 46  1  0
 11 47  1  0
 11 48  1  0
 13 49  1  0
 16 50  1  0
 16 51  1  0
 16 52  1  0
 18 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 25 58  1  0
 25 59  1  0
 25 60  1  0
 26 61  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  0
 29 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  0
 34 76  1  0
 36 77  1  0
 36 78  1  0
 36 79  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -10.152  -3.616   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.875  -2.364   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -11.691  -1.058   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.668   0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.961   1.407   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.128  -0.054   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.851  -1.306   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7   29                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9   27   28                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   26                                                  
CONECT   12   11    7   13   25                                             
CONECT   13   12   14   18   24                                             
CONECT   14   13    5   15   23                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   20   21                                             
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18                                                            
CONECT   20   16                                                            
CONECT   21   16   22                                                       
CONECT   22   21                                                            
CONECT   23   14                                                            
CONECT   24   13                                                            
CONECT   25   12                                                            
CONECT   26   11                                                            
CONECT   27    8                                                            
CONECT   28    8                                                            
CONECT   29    6   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

COMPND    HMDB0250404
HETATM    1  C1  UNL     1      -3.175   4.393  -2.196  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.291   3.690  -1.514  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.774   2.952  -0.302  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.250   4.070   0.647  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.967   2.155  -0.637  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.743   0.661  -0.639  1.00  0.00           C  
HETATM    7  O1  UNL     1      -4.707  -0.026  -0.700  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.318   0.295  -0.562  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.763   0.968  -1.697  1.00  0.00           O  
HETATM   10  C8  UNL     1      -1.799   1.028   0.629  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.735   1.014   1.833  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.705   2.367   0.267  1.00  0.00           O  
HETATM   13  C10 UNL     1      -0.460   0.555   1.098  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.463  -0.223   2.249  1.00  0.00           O  
HETATM   15  C11 UNL     1       0.192   0.103   3.426  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.173  -0.749   4.639  1.00  0.00           C  
HETATM   17  O5  UNL     1       0.834   1.182   3.453  1.00  0.00           O  
HETATM   18  C13 UNL     1       0.242  -0.069  -0.077  1.00  0.00           C  
HETATM   19  O6  UNL     1       1.583  -0.413   0.233  1.00  0.00           O  
HETATM   20  C14 UNL     1       2.698   0.218  -0.241  1.00  0.00           C  
HETATM   21  O7  UNL     1       2.530   1.191  -1.027  1.00  0.00           O  
HETATM   22  C15 UNL     1       4.033  -0.256   0.179  1.00  0.00           C  
HETATM   23  C16 UNL     1       5.072   0.632  -0.472  1.00  0.00           C  
HETATM   24  N1  UNL     1       6.408   0.239  -0.109  1.00  0.00           N  
HETATM   25  C17 UNL     1       6.693   0.485   1.290  1.00  0.00           C  
HETATM   26  C18 UNL     1       7.330   1.060  -0.897  1.00  0.00           C  
HETATM   27  C19 UNL     1      -0.442  -1.241  -0.693  1.00  0.00           C  
HETATM   28  C20 UNL     1       0.083  -2.564  -0.322  1.00  0.00           C  
HETATM   29  C21 UNL     1       0.419  -2.858   1.098  1.00  0.00           C  
HETATM   30  C22 UNL     1       1.375  -2.892  -1.104  1.00  0.00           C  
HETATM   31  C23 UNL     1      -0.885  -3.666  -0.762  1.00  0.00           C  
HETATM   32  C24 UNL     1      -2.235  -3.525  -0.171  1.00  0.00           C  
HETATM   33  C25 UNL     1      -2.718  -2.126   0.013  1.00  0.00           C  
HETATM   34  O8  UNL     1      -2.912  -1.867   1.343  1.00  0.00           O  
HETATM   35  C26 UNL     1      -1.953  -1.113  -0.769  1.00  0.00           C  
HETATM   36  C27 UNL     1      -2.430  -1.373  -2.229  1.00  0.00           C  
HETATM   37  H1  UNL     1      -2.896   4.946  -3.075  1.00  0.00           H  
HETATM   38  H2  UNL     1      -4.219   4.444  -1.904  1.00  0.00           H  
HETATM   39  H3  UNL     1      -1.269   3.685  -1.865  1.00  0.00           H  
HETATM   40  H4  UNL     1      -4.144   3.739   1.224  1.00  0.00           H  
HETATM   41  H5  UNL     1      -3.636   4.942   0.041  1.00  0.00           H  
HETATM   42  H6  UNL     1      -2.439   4.472   1.254  1.00  0.00           H  
HETATM   43  H7  UNL     1      -4.843   2.341   0.046  1.00  0.00           H  
HETATM   44  H8  UNL     1      -4.333   2.400  -1.657  1.00  0.00           H  
HETATM   45  H9  UNL     1      -2.364   0.956  -2.462  1.00  0.00           H  
HETATM   46  H10 UNL     1      -3.759   0.729   1.583  1.00  0.00           H  
HETATM   47  H11 UNL     1      -2.828   2.046   2.295  1.00  0.00           H  
HETATM   48  H12 UNL     1      -2.293   0.428   2.690  1.00  0.00           H  
HETATM   49  H13 UNL     1       0.171   1.462   1.353  1.00  0.00           H  
HETATM   50  H14 UNL     1       1.166  -0.685   5.172  1.00  0.00           H  
HETATM   51  H15 UNL     1      -0.642  -0.412   5.315  1.00  0.00           H  
HETATM   52  H16 UNL     1       0.050  -1.813   4.340  1.00  0.00           H  
HETATM   53  H17 UNL     1       0.364   0.809  -0.791  1.00  0.00           H  
HETATM   54  H18 UNL     1       4.121  -0.279   1.284  1.00  0.00           H  
HETATM   55  H19 UNL     1       4.179  -1.311  -0.154  1.00  0.00           H  
HETATM   56  H20 UNL     1       4.965   0.542  -1.562  1.00  0.00           H  
HETATM   57  H21 UNL     1       4.882   1.670  -0.135  1.00  0.00           H  
HETATM   58  H22 UNL     1       7.258  -0.393   1.690  1.00  0.00           H  
HETATM   59  H23 UNL     1       5.799   0.707   1.887  1.00  0.00           H  
HETATM   60  H24 UNL     1       7.400   1.353   1.408  1.00  0.00           H  
HETATM   61  H25 UNL     1       7.559   1.974  -0.276  1.00  0.00           H  
HETATM   62  H26 UNL     1       8.275   0.532  -1.088  1.00  0.00           H  
HETATM   63  H27 UNL     1       6.856   1.343  -1.855  1.00  0.00           H  
HETATM   64  H28 UNL     1      -0.124  -1.145  -1.790  1.00  0.00           H  
HETATM   65  H29 UNL     1       1.221  -2.281   1.555  1.00  0.00           H  
HETATM   66  H30 UNL     1      -0.435  -2.932   1.792  1.00  0.00           H  
HETATM   67  H31 UNL     1       0.825  -3.923   1.074  1.00  0.00           H  
HETATM   68  H32 UNL     1       1.305  -2.310  -2.043  1.00  0.00           H  
HETATM   69  H33 UNL     1       2.258  -2.684  -0.502  1.00  0.00           H  
HETATM   70  H34 UNL     1       1.417  -3.972  -1.375  1.00  0.00           H  
HETATM   71  H35 UNL     1      -0.418  -4.612  -0.346  1.00  0.00           H  
HETATM   72  H36 UNL     1      -0.838  -3.817  -1.856  1.00  0.00           H  
HETATM   73  H37 UNL     1      -2.254  -4.064   0.823  1.00  0.00           H  
HETATM   74  H38 UNL     1      -2.925  -4.162  -0.805  1.00  0.00           H  
HETATM   75  H39 UNL     1      -3.774  -2.129  -0.407  1.00  0.00           H  
HETATM   76  H40 UNL     1      -2.834  -2.646   1.939  1.00  0.00           H  
HETATM   77  H41 UNL     1      -2.706  -2.429  -2.378  1.00  0.00           H  
HETATM   78  H42 UNL     1      -3.368  -0.808  -2.437  1.00  0.00           H  
HETATM   79  H43 UNL     1      -1.663  -1.008  -2.937  1.00  0.00           H  
CONECT    1    2    2   37   38
CONECT    2    3   39
CONECT    3    4    5   12
CONECT    4   40   41   42
CONECT    5    6   43   44
CONECT    6    7    7    8
CONECT    8    9   10   35
CONECT    9   45
CONECT   10   11   12   13
CONECT   11   46   47   48
CONECT   13   14   18   49
CONECT   14   15
CONECT   15   16   17   17
CONECT   16   50   51   52
CONECT   18   19   27   53
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   54   55
CONECT   23   24   56   57
CONECT   24   25   26
CONECT   25   58   59   60
CONECT   26   61   62   63
CONECT   27   28   35   64
CONECT   28   29   30   31
CONECT   29   65   66   67
CONECT   30   68   69   70
CONECT   31   32   71   72
CONECT   32   33   73   74
CONECT   33   34   35   75
CONECT   34   76
CONECT   35   36
CONECT   36   77   78   79
END

HMDB0250404
     RDKit          3D
Colforsin daropate
 79 81  0  0  0  0  0  0  0  0999 V2000
   -3.1753    4.3929   -2.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912    3.6905   -1.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7744    2.9519   -0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2503    4.0704    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9670    2.1546   -0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7428    0.6605   -0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7068   -0.0259   -0.7004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178    0.2949   -0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633    0.9679   -1.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994    1.0275    0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7353    1.0144    1.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052    2.3671    0.2666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603    0.5547    1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4626   -0.2230    2.2490 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1923    0.1026    3.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1726   -0.7489    4.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342    1.1819    3.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2416   -0.0689   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5825   -0.4134    0.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975    0.2182   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5299    1.1906   -1.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331   -0.2562    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0716    0.6318   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4079    0.2388   -0.1094 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6931    0.4853    1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3304    1.0598   -0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417   -1.2411   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831   -2.5642   -0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4190   -2.8585    1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745   -2.8919   -1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8854   -3.6664   -0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2348   -3.5247   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178   -2.1259    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9118   -1.8667    1.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533   -1.1128   -0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4302   -1.3732   -2.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8962    4.9457   -3.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2186    4.4442   -1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2694    3.6852   -1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1438    3.7386    1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6361    4.9416    0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388    4.4719    1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8434    2.3410    0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3334    2.3999   -1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637    0.9557   -2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7587    0.7291    1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8283    2.0464    2.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930    0.4281    2.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1710    1.4617    1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660   -0.6847    5.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6423   -0.4118    5.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0498   -1.8131    4.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637    0.8087   -0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1208   -0.2787    1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790   -1.3112   -0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.5418   -1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8817    1.6702   -0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2577   -0.3929    1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7986    0.7069    1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4003    1.3534    1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5593    1.9740   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2748    0.5323   -1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8557    1.3435   -1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1239   -1.1452   -1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209   -2.2813    1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4347   -2.9321    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254   -3.9226    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050   -2.3101   -2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584   -2.6838   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165   -3.9723   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184   -4.6118   -0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8376   -3.8166   -1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2545   -4.0643    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9247   -4.1623   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7745   -2.1290   -0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343   -2.6463    1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7063   -2.4289   -2.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682   -0.8075   -2.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6631   -1.0078   -2.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 18 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 12  3  1  0
 35 27  1  0
 35  8  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  4 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  9 45  1  0
 11 46  1  0
 11 47  1  0
 11 48  1  0
 13 49  1  0
 16 50  1  0
 16 51  1  0
 16 52  1  0
 18 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 25 58  1  0
 25 59  1  0
 25 60  1  0
 26 61  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  0
 29 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  0
 34 76  1  0
 36 77  1  0
 36 78  1  0
 36 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Colforsin daropic acid	Generator

Chemical Formula

C₂₇H₄₃NO₈

Average Molecular Weight

509.64

Monoisotopic Molecular Weight

509.298867349

IUPAC Name

5-(acetyloxy)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-dodecahydro-1H-naphtho[2,1-b]pyran-6-yl 3-(dimethylamino)propanoate

Traditional Name

5-(acetyloxy)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-hexahydro-2H-naphtho[2,1-b]pyran-6-yl 3-(dimethylamino)propanoate

CAS Registry Number

Not Available

SMILES

CN(C)CCC(=O)OC1C(OC(C)=O)C2(C)OC(C)(CC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12)C=C

InChI Identifier

InChI=1S/C27H43NO8/c1-10-24(5)15-18(31)27(33)25(6)17(30)11-13-23(3,4)21(25)20(35-19(32)12-14-28(8)9)22(34-16(2)29)26(27,7)36-24/h10,17,20-22,30,33H,1,11-15H2,2-9H3

InChI Key

RSOZZQTUMVBTMR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Naphthopyran
Naphthalene
Dicarboxylic acid or derivatives
Oxane
Pyran
Cyclic alcohol
Tertiary alcohol
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Secondary alcohol
Carboxylic acid ester
Ketone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Dialkyl ether
Ether
Carbonyl group
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Amine
Organic oxide
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.95	ALOGPS
logP	1.93	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	11.57	ChemAxon
pKa (Strongest Basic)	8.22	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	122.6 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	131.75 m³·mol⁻¹	ChemAxon
Polarizability	54.57 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	246.585	30932474
DeepCCS	[M+Na]+	222.01	30932474
AllCCS	[M+H]+	216.4	32859911
AllCCS	[M+H-H2O]+	214.9	32859911
AllCCS	[M+NH4]+	217.8	32859911
AllCCS	[M+Na]+	218.2	32859911
AllCCS	[M-H]-	220.6	32859911
AllCCS	[M+Na-2H]-	223.0	32859911
AllCCS	[M+HCOO]-	225.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Colforsin daropate	CN(C)CCC(=O)OC1C(OC(C)=O)C2(C)OC(C)(CC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12)C=C	2866.8	Standard polar	33892256
Colforsin daropate	CN(C)CCC(=O)OC1C(OC(C)=O)C2(C)OC(C)(CC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12)C=C	2807.5	Standard non polar	33892256
Colforsin daropate	CN(C)CCC(=O)OC1C(OC(C)=O)C2(C)OC(C)(CC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12)C=C	3026.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Colforsin daropate,2TMS,isomer #2	C=CC1(C)C=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(C)(O1)C(OC(C)=O)C(OC(=O)CCN(C)C)C1C(C)(C)CCC(O)C12C	3144.7	Semi standard non polar	33892256
Colforsin daropate,2TMS,isomer #2	C=CC1(C)C=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(C)(O1)C(OC(C)=O)C(OC(=O)CCN(C)C)C1C(C)(C)CCC(O)C12C	3023.6	Standard non polar	33892256
Colforsin daropate,2TMS,isomer #2	C=CC1(C)C=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(C)(O1)C(OC(C)=O)C(OC(=O)CCN(C)C)C1C(C)(C)CCC(O)C12C	3808.8	Standard polar	33892256
Colforsin daropate,3TMS,isomer #1	C=CC1(C)C=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(C)(O1)C(OC(C)=O)C(OC(=O)CCN(C)C)C1C(C)(C)CCC(O[Si](C)(C)C)C12C	3096.3	Semi standard non polar	33892256
Colforsin daropate,3TMS,isomer #1	C=CC1(C)C=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(C)(O1)C(OC(C)=O)C(OC(=O)CCN(C)C)C1C(C)(C)CCC(O[Si](C)(C)C)C12C	3017.8	Standard non polar	33892256
Colforsin daropate,3TMS,isomer #1	C=CC1(C)C=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(C)(O1)C(OC(C)=O)C(OC(=O)CCN(C)C)C1C(C)(C)CCC(O[Si](C)(C)C)C12C	3608.0	Standard polar	33892256
Colforsin daropate,2TBDMS,isomer #2	C=CC1(C)C=C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(C)(O1)C(OC(C)=O)C(OC(=O)CCN(C)C)C1C(C)(C)CCC(O)C12C	3608.8	Semi standard non polar	33892256
Colforsin daropate,2TBDMS,isomer #2	C=CC1(C)C=C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(C)(O1)C(OC(C)=O)C(OC(=O)CCN(C)C)C1C(C)(C)CCC(O)C12C	3388.0	Standard non polar	33892256
Colforsin daropate,2TBDMS,isomer #2	C=CC1(C)C=C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(C)(O1)C(OC(C)=O)C(OC(=O)CCN(C)C)C1C(C)(C)CCC(O)C12C	3951.4	Standard polar	33892256
Colforsin daropate,3TBDMS,isomer #1	C=CC1(C)C=C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(C)(O1)C(OC(C)=O)C(OC(=O)CCN(C)C)C1C(C)(C)CCC(O[Si](C)(C)C(C)(C)C)C12C	3728.6	Semi standard non polar	33892256
Colforsin daropate,3TBDMS,isomer #1	C=CC1(C)C=C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(C)(O1)C(OC(C)=O)C(OC(=O)CCN(C)C)C1C(C)(C)CCC(O[Si](C)(C)C(C)(C)C)C12C	3542.6	Standard non polar	33892256
Colforsin daropate,3TBDMS,isomer #1	C=CC1(C)C=C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(C)(O1)C(OC(C)=O)C(OC(=O)CCN(C)C)C1C(C)(C)CCC(O[Si](C)(C)C(C)(C)C)C12C	3786.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Colforsin daropate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Colforsin daropate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Colforsin daropate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Colforsin daropate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Colforsin daropate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Colforsin daropate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Colforsin daropate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Colforsin daropate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Colforsin daropate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Colforsin daropate GC-MS (TBDMS_2_3) - 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 - Colforsin daropate 10V, Positive-QTOF	splash10-03dl-0001950000-9e47e88a669de4b9daa6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colforsin daropate 20V, Positive-QTOF	splash10-03kc-3432910000-7c58a6c662cc65cc95c8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colforsin daropate 40V, Positive-QTOF	splash10-0ab9-9200100000-b4081e4e2da9046769db	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colforsin daropate 10V, Negative-QTOF	splash10-0a4i-9301360000-56db463cc6524fa1cb76	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colforsin daropate 20V, Negative-QTOF	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colforsin daropate 40V, Negative-QTOF	splash10-0fkc-9200000000-920013730db917a7f4fb	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

2732

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Colforsin daropate

METLIN ID

Not Available

PubChem Compound

2834

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 Colforsin daropate (HMDB0250404)

MOL for HMDB0250404 (Colforsin daropate)

3D MOL for HMDB0250404 (Colforsin daropate)

3D SDF for HMDB0250404 (Colforsin daropate)

3D-SDF for HMDB0250404 (Colforsin daropate)

PDB for HMDB0250404 (Colforsin daropate)

3D PDB for HMDB0250404 (Colforsin daropate)

SMILES for HMDB0250404 (Colforsin daropate)

INCHI for HMDB0250404 (Colforsin daropate)

Structure for HMDB0250404 (Colforsin daropate)

3D Structure for HMDB0250404 (Colforsin daropate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra