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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:06:11 UTC

Update Date

2022-03-07 02:56:16 UTC

HMDB ID

HMDB0039598

Secondary Accession Numbers

HMDB39598

Metabolite Identification

Common Name

Colupox b

Description

Colupox b belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Colupox b has been detected, but not quantified in, alcoholic beverages. This could make colupox b a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Colupox b.

Structure

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

  Mrv0541 05061311162D          

 30 32  0  0  0  0            999 V2000
   -1.0387    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824    4.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506   -1.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1145   -1.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988    3.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549    2.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850    3.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826   -1.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8951   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  9  2  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 11  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 19  2  0  0  0  0
 23 16  2  0  0  0  0
 24  7  1  0  0  0  0
 24  8  1  0  0  0  0
 24 18  1  0  0  0  0
 25 10  1  0  0  0  0
 25 12  1  0  0  0  0
 25 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 20  2  0  0  0  0
 27 21  2  0  0  0  0
 28 22  1  0  0  0  0
 29 17  1  0  0  0  0
 29 23  1  0  0  0  0
 30 18  1  0  0  0  0
 30 24  1  0  0  0  0
M  END

HMDB0039598
     RDKit          3D
Colupox b
 66 68  0  0  0  0  0  0  0  0999 V2000
   -4.3892   -1.0818   -1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2200   -0.6386   -1.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5129   -0.0021   -3.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651   -0.7743   -1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7060   -1.3919   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -0.4986    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504   -1.2673    2.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397   -2.4109    1.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075   -2.6793    2.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2863   -3.0536    3.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989   -3.7464    2.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7921   -1.9556    0.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5295   -0.5637    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1430    0.5293   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5597    0.4836   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551   -0.8685   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6219   -1.8156   -1.4441 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7684   -1.2077   -1.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693   -0.2565   -3.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645   -1.9936   -1.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289    1.8700    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1771    2.9003   -0.1956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362    1.9630    0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292    3.2579    0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071    3.2335    1.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376    4.5630    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9184    5.6390    0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7788    4.7798   -1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606    0.8188    0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726    0.9534    1.3312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3189   -2.1446   -0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4995   -0.4608   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3290   -1.0072   -1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4461   -0.4679   -3.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7168   -0.2244   -3.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6792    1.0660   -3.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -0.4103   -2.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6582   -1.6874    0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083   -2.3123   -0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375   -0.6060    2.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125   -1.6541    2.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4754   -3.2698    1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6323   -1.7307    2.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0586   -2.1797    4.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385   -3.8432    4.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6583   -3.5235    3.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393   -3.3913    2.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9016   -4.6199    3.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9283   -4.0908    1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6445    1.0240   -1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524    1.0982    0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6232   -1.3571    0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237   -0.7337   -3.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971   -0.0681   -3.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0429    0.7403   -2.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9777   -2.9210   -2.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2887   -2.3092   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8509   -1.3255   -2.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132    4.6972    1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298    5.7541    2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9214    5.2652    0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916    6.6229    0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182    5.2369   -1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9284    3.8495   -1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947    5.4924   -1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9403    0.7059    2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 14 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 23 29  2  0
 29 30  1  0
 13  6  1  0
 18 16  1  0
 29  6  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 26 59  1  0
 27 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
 30 66  1  0
M  END

  Mrv0541 05061311162D          

 30 32  0  0  0  0            999 V2000
   -1.0387    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824    4.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506   -1.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1145   -1.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988    3.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549    2.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850    3.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826   -1.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8951   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  9  2  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 11  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 19  2  0  0  0  0
 23 16  2  0  0  0  0
 24  7  1  0  0  0  0
 24  8  1  0  0  0  0
 24 18  1  0  0  0  0
 25 10  1  0  0  0  0
 25 12  1  0  0  0  0
 25 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 20  2  0  0  0  0
 27 21  2  0  0  0  0
 28 22  1  0  0  0  0
 29 17  1  0  0  0  0
 29 23  1  0  0  0  0
 30 18  1  0  0  0  0
 30 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039598

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1CC2(CC=C(C)C)C(O1)=C(CC1OC1(C)C)C(=O)C(C(=O)C(C)C)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O5/c1-13(2)9-10-25-12-17(14(3)4)29-23(25)16(11-18-24(7,8)30-18)21(27)19(22(25)28)20(26)15(5)6/h9,14-15,17-18,28H,10-12H2,1-8H3

> <INCHI_KEY>
OIQBFSJIAYCREW-UHFFFAOYSA-N

> <FORMULA>
C25H36O5

> <MOLECULAR_WEIGHT>
416.5503

> <EXACT_MASS>
416.256274262

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.475545247532644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxy-3a-(3-methylbut-2-en-1-yl)-5-(2-methylpropanoyl)-2-(propan-2-yl)-2,3,3a,6-tetrahydro-1-benzofuran-6-one

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
4.680075622

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.613190295045061

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1310583595132915

> <JCHEM_POLAR_SURFACE_AREA>
76.13000000000001

> <JCHEM_REFRACTIVITY>
120.10089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxy-2-isopropyl-3a-(3-methylbut-2-en-1-yl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039598
     RDKit          3D
Colupox b
 66 68  0  0  0  0  0  0  0  0999 V2000
   -4.3892   -1.0818   -1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2200   -0.6386   -1.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5129   -0.0021   -3.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651   -0.7743   -1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7060   -1.3919   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -0.4986    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504   -1.2673    2.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397   -2.4109    1.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075   -2.6793    2.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2863   -3.0536    3.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989   -3.7464    2.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7921   -1.9556    0.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5295   -0.5637    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1430    0.5293   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5597    0.4836   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551   -0.8685   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6219   -1.8156   -1.4441 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7684   -1.2077   -1.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693   -0.2565   -3.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645   -1.9936   -1.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289    1.8700    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1771    2.9003   -0.1956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362    1.9630    0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292    3.2579    0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071    3.2335    1.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376    4.5630    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9184    5.6390    0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7788    4.7798   -1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606    0.8188    0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726    0.9534    1.3312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3189   -2.1446   -0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4995   -0.4608   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3290   -1.0072   -1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4461   -0.4679   -3.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7168   -0.2244   -3.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6792    1.0660   -3.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -0.4103   -2.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6582   -1.6874    0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083   -2.3123   -0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375   -0.6060    2.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125   -1.6541    2.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4754   -3.2698    1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6323   -1.7307    2.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0586   -2.1797    4.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385   -3.8432    4.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6583   -3.5235    3.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393   -3.3913    2.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9016   -4.6199    3.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9283   -4.0908    1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6445    1.0240   -1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524    1.0982    0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6232   -1.3571    0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237   -0.7337   -3.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971   -0.0681   -3.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0429    0.7403   -2.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9777   -2.9210   -2.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2887   -2.3092   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8509   -1.3255   -2.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132    4.6972    1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298    5.7541    2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9214    5.2652    0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916    6.6229    0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182    5.2369   -1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9284    3.8495   -1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947    5.4924   -1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9403    0.7059    2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 14 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 23 29  2  0
 29 30  1  0
 13  6  1  0
 18 16  1  0
 29  6  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 26 59  1  0
 27 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
 30 66  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.939   7.929   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.714   8.208   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.483   1.509   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.483   4.176   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.865   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.454  -3.331   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.814  -3.331   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.371   5.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.036   5.144   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.530  -0.237   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.532   7.302   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.864  -1.007   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.198   4.383   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.634  -2.341   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.198   5.923   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.198   1.303   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.404  -1.007   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4   14                                                            
CONECT    5   15                                                            
CONECT    6   15                                                            
CONECT    7   24                                                            
CONECT    8   24                                                            
CONECT    9   10   13                                                       
CONECT   10    9   25                                                       
CONECT   11   16   18                                                       
CONECT   12   17   25                                                       
CONECT   13    1    2    9                                                  
CONECT   14    3    4   17                                                  
CONECT   15    5    6   20                                                  
CONECT   16   11   21   23                                                  
CONECT   17   12   14   29                                                  
CONECT   18   11   24   30                                                  
CONECT   19   20   21   22                                                  
CONECT   20   15   19   26                                                  
CONECT   21   16   19   27                                                  
CONECT   22   19   25   28                                                  
CONECT   23   16   25   29                                                  
CONECT   24    7    8   18   30                                             
CONECT   25   10   12   22   23                                             
CONECT   26   20                                                            
CONECT   27   21                                                            
CONECT   28   22                                                            
CONECT   29   17   23                                                       
CONECT   30   18   24                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0039598
HETATM    1  C1  UNL     1      -4.389  -1.082  -1.136  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.220  -0.639  -1.930  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.513  -0.002  -3.268  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.965  -0.774  -1.525  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.706  -1.392  -0.227  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.929  -0.499   0.729  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.750  -1.267   2.001  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.140  -2.411   1.542  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.108  -2.679   2.666  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.286  -3.054   3.882  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.099  -3.746   2.351  1.00  0.00           C  
HETATM   12  O1  UNL     1       0.792  -1.956   0.369  1.00  0.00           O  
HETATM   13  C12 UNL     1       0.529  -0.564   0.290  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.143   0.529  -0.014  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.560   0.484  -0.451  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.155  -0.869  -0.563  1.00  0.00           C  
HETATM   17  O2  UNL     1       2.622  -1.816  -1.444  1.00  0.00           O  
HETATM   18  C16 UNL     1       3.768  -1.208  -1.904  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.569  -0.256  -3.052  1.00  0.00           C  
HETATM   20  C18 UNL     1       5.064  -1.994  -1.937  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.529   1.870   0.105  1.00  0.00           C  
HETATM   22  O3  UNL     1       1.177   2.900  -0.196  1.00  0.00           O  
HETATM   23  C20 UNL     1      -0.836   1.963   0.579  1.00  0.00           C  
HETATM   24  C21 UNL     1      -1.529   3.258   0.773  1.00  0.00           C  
HETATM   25  O4  UNL     1      -2.707   3.234   1.231  1.00  0.00           O  
HETATM   26  C22 UNL     1      -0.938   4.563   0.464  1.00  0.00           C  
HETATM   27  C23 UNL     1      -1.918   5.639   0.968  1.00  0.00           C  
HETATM   28  C24 UNL     1      -0.779   4.780  -1.033  1.00  0.00           C  
HETATM   29  C25 UNL     1      -1.461   0.819   0.860  1.00  0.00           C  
HETATM   30  O5  UNL     1      -2.773   0.953   1.331  1.00  0.00           O  
HETATM   31  H1  UNL     1      -4.319  -2.145  -0.828  1.00  0.00           H  
HETATM   32  H2  UNL     1      -4.499  -0.461  -0.249  1.00  0.00           H  
HETATM   33  H3  UNL     1      -5.329  -1.007  -1.718  1.00  0.00           H  
HETATM   34  H4  UNL     1      -4.446  -0.468  -3.680  1.00  0.00           H  
HETATM   35  H5  UNL     1      -2.717  -0.224  -3.999  1.00  0.00           H  
HETATM   36  H6  UNL     1      -3.679   1.066  -3.108  1.00  0.00           H  
HETATM   37  H7  UNL     1      -1.187  -0.410  -2.197  1.00  0.00           H  
HETATM   38  H8  UNL     1      -2.658  -1.687   0.246  1.00  0.00           H  
HETATM   39  H9  UNL     1      -1.108  -2.312  -0.381  1.00  0.00           H  
HETATM   40  H10 UNL     1      -0.237  -0.606   2.728  1.00  0.00           H  
HETATM   41  H11 UNL     1      -1.712  -1.654   2.394  1.00  0.00           H  
HETATM   42  H12 UNL     1      -0.475  -3.270   1.283  1.00  0.00           H  
HETATM   43  H13 UNL     1       1.632  -1.731   2.931  1.00  0.00           H  
HETATM   44  H14 UNL     1       0.059  -2.180   4.526  1.00  0.00           H  
HETATM   45  H15 UNL     1       0.839  -3.843   4.431  1.00  0.00           H  
HETATM   46  H16 UNL     1      -0.658  -3.523   3.537  1.00  0.00           H  
HETATM   47  H17 UNL     1       3.139  -3.391   2.499  1.00  0.00           H  
HETATM   48  H18 UNL     1       1.902  -4.620   3.005  1.00  0.00           H  
HETATM   49  H19 UNL     1       1.928  -4.091   1.311  1.00  0.00           H  
HETATM   50  H20 UNL     1       2.645   1.024  -1.416  1.00  0.00           H  
HETATM   51  H21 UNL     1       3.152   1.098   0.271  1.00  0.00           H  
HETATM   52  H22 UNL     1       3.623  -1.357   0.318  1.00  0.00           H  
HETATM   53  H23 UNL     1       4.024  -0.734  -3.950  1.00  0.00           H  
HETATM   54  H24 UNL     1       2.497  -0.068  -3.276  1.00  0.00           H  
HETATM   55  H25 UNL     1       4.043   0.740  -2.875  1.00  0.00           H  
HETATM   56  H26 UNL     1       4.978  -2.921  -2.543  1.00  0.00           H  
HETATM   57  H27 UNL     1       5.289  -2.309  -0.898  1.00  0.00           H  
HETATM   58  H28 UNL     1       5.851  -1.326  -2.340  1.00  0.00           H  
HETATM   59  H29 UNL     1      -0.013   4.697   1.028  1.00  0.00           H  
HETATM   60  H30 UNL     1      -1.830   5.754   2.070  1.00  0.00           H  
HETATM   61  H31 UNL     1      -2.921   5.265   0.705  1.00  0.00           H  
HETATM   62  H32 UNL     1      -1.692   6.623   0.528  1.00  0.00           H  
HETATM   63  H33 UNL     1       0.218   5.237  -1.188  1.00  0.00           H  
HETATM   64  H34 UNL     1      -0.928   3.850  -1.588  1.00  0.00           H  
HETATM   65  H35 UNL     1      -1.595   5.492  -1.339  1.00  0.00           H  
HETATM   66  H36 UNL     1      -2.940   0.706   2.300  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4    4
CONECT    3   34   35   36
CONECT    4    5   37
CONECT    5    6   38   39
CONECT    6    7   13   29
CONECT    7    8   40   41
CONECT    8    9   12   42
CONECT    9   10   11   43
CONECT   10   44   45   46
CONECT   11   47   48   49
CONECT   12   13
CONECT   13   14   14
CONECT   14   15   21
CONECT   15   16   50   51
CONECT   16   17   18   52
CONECT   17   18
CONECT   18   19   20
CONECT   19   53   54   55
CONECT   20   56   57   58
CONECT   21   22   22   23
CONECT   23   24   29   29
CONECT   24   25   25   26
CONECT   26   27   28   59
CONECT   27   60   61   62
CONECT   28   63   64   65
CONECT   29   30
CONECT   30   66
END

HMDB0039598
     RDKit          3D
Colupox b
 66 68  0  0  0  0  0  0  0  0999 V2000
   -4.3892   -1.0818   -1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2200   -0.6386   -1.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5129   -0.0021   -3.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651   -0.7743   -1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7060   -1.3919   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -0.4986    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504   -1.2673    2.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397   -2.4109    1.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075   -2.6793    2.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2863   -3.0536    3.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989   -3.7464    2.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7921   -1.9556    0.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5295   -0.5637    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1430    0.5293   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5597    0.4836   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551   -0.8685   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6219   -1.8156   -1.4441 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7684   -1.2077   -1.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693   -0.2565   -3.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645   -1.9936   -1.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289    1.8700    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1771    2.9003   -0.1956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362    1.9630    0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292    3.2579    0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071    3.2335    1.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376    4.5630    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9184    5.6390    0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7788    4.7798   -1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606    0.8188    0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726    0.9534    1.3312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3189   -2.1446   -0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4995   -0.4608   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3290   -1.0072   -1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4461   -0.4679   -3.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7168   -0.2244   -3.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6792    1.0660   -3.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -0.4103   -2.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6582   -1.6874    0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083   -2.3123   -0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375   -0.6060    2.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125   -1.6541    2.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4754   -3.2698    1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6323   -1.7307    2.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0586   -2.1797    4.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385   -3.8432    4.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6583   -3.5235    3.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393   -3.3913    2.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9016   -4.6199    3.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9283   -4.0908    1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6445    1.0240   -1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524    1.0982    0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6232   -1.3571    0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237   -0.7337   -3.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971   -0.0681   -3.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0429    0.7403   -2.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9777   -2.9210   -2.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2887   -2.3092   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8509   -1.3255   -2.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132    4.6972    1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298    5.7541    2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9214    5.2652    0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916    6.6229    0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182    5.2369   -1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9284    3.8495   -1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947    5.4924   -1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9403    0.7059    2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 14 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 23 29  2  0
 29 30  1  0
 13  6  1  0
 18 16  1  0
 29  6  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 26 59  1  0
 27 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
 30 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₃₆O₅

Average Molecular Weight

416.5503

Monoisotopic Molecular Weight

416.256274262

IUPAC Name

7-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxy-3a-(3-methylbut-2-en-1-yl)-5-(2-methylpropanoyl)-2-(propan-2-yl)-2,3,3a,6-tetrahydro-1-benzofuran-6-one

Traditional Name

7-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxy-2-isopropyl-3a-(3-methylbut-2-en-1-yl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one

CAS Registry Number

36136-11-5

SMILES

CC(C)C1CC2(CC=C(C)C)C(O1)=C(CC1OC1(C)C)C(=O)C(C(=O)C(C)C)=C2O

InChI Identifier

InChI=1S/C25H36O5/c1-13(2)9-10-25-12-17(14(3)4)29-23(25)16(11-18-24(7,8)30-18)21(27)19(22(25)28)20(26)15(5)6/h9,14-15,17-18,28H,10-12H2,1-8H3

InChI Key

OIQBFSJIAYCREW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Not Available

Direct Parent

Benzofurans

Alternative Parents

Substituents

Benzofuran
Tetrahydrofuran
Vinylogous ester
Vinylogous acid
Ketone
Cyclic ketone
Dialkyl ether
Enol
Oxirane
Ether
Oxacycle
Carbonyl group
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039598)

Source

Endogenous

Endogenous (HMDB: HMDB0039598)

Exogenous

Food

Food (HMDB: HMDB0039598)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Exogenous (HMDB: HMDB0039598)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0039598)

Role

Biological role

Energy source (HMDB: HMDB0039598)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039598)

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
Water Solubility	0.0092 g/L	ALOGPS
logP	3.81	ALOGPS
logP	4.68	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	2.61	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	76.13 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	120.1 m³·mol⁻¹	ChemAxon
Polarizability	47.48 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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+H]+	203.514	30932474
DeepCCS	[M-H]-	201.156	30932474
DeepCCS	[M-2H]-	234.838	30932474
DeepCCS	[M+Na]+	210.563	30932474
AllCCS	[M+H]+	200.8	32859911
AllCCS	[M+H-H2O]+	198.6	32859911
AllCCS	[M+NH4]+	202.8	32859911
AllCCS	[M+Na]+	203.4	32859911
AllCCS	[M-H]-	209.4	32859911
AllCCS	[M+Na-2H]-	210.6	32859911
AllCCS	[M+HCOO]-	212.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Colupox b	CC(C)C1CC2(CC=C(C)C)C(O1)=C(CC1OC1(C)C)C(=O)C(C(=O)C(C)C)=C2O	3768.2	Standard polar	33892256
Colupox b	CC(C)C1CC2(CC=C(C)C)C(O1)=C(CC1OC1(C)C)C(=O)C(C(=O)C(C)C)=C2O	2401.5	Standard non polar	33892256
Colupox b	CC(C)C1CC2(CC=C(C)C)C(O1)=C(CC1OC1(C)C)C(=O)C(C(=O)C(C)C)=C2O	2481.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Colupox b,1TMS,isomer #1	CC(C)=CCC12CC(C(C)C)OC1=C(CC1OC1(C)C)C(=O)C(C(=O)C(C)C)=C2O[Si](C)(C)C	2622.4	Semi standard non polar	33892256
Colupox b,1TMS,isomer #2	CC(C)=CCC12CC(C(C)C)OC1=C(CC1OC1(C)C)C(=O)C(C(O[Si](C)(C)C)=C(C)C)=C2O	2617.7	Semi standard non polar	33892256
Colupox b,2TMS,isomer #1	CC(C)=CCC12CC(C(C)C)OC1=C(CC1OC1(C)C)C(=O)C(C(O[Si](C)(C)C)=C(C)C)=C2O[Si](C)(C)C	2641.1	Semi standard non polar	33892256
Colupox b,2TMS,isomer #1	CC(C)=CCC12CC(C(C)C)OC1=C(CC1OC1(C)C)C(=O)C(C(O[Si](C)(C)C)=C(C)C)=C2O[Si](C)(C)C	2723.8	Standard non polar	33892256
Colupox b,1TBDMS,isomer #1	CC(C)=CCC12CC(C(C)C)OC1=C(CC1OC1(C)C)C(=O)C(C(=O)C(C)C)=C2O[Si](C)(C)C(C)(C)C	2847.2	Semi standard non polar	33892256
Colupox b,1TBDMS,isomer #2	CC(C)=CCC12CC(C(C)C)OC1=C(CC1OC1(C)C)C(=O)C(C(O[Si](C)(C)C(C)(C)C)=C(C)C)=C2O	2865.3	Semi standard non polar	33892256
Colupox b,2TBDMS,isomer #1	CC(C)=CCC12CC(C(C)C)OC1=C(CC1OC1(C)C)C(=O)C(C(O[Si](C)(C)C(C)(C)C)=C(C)C)=C2O[Si](C)(C)C(C)(C)C	3089.1	Semi standard non polar	33892256
Colupox b,2TBDMS,isomer #1	CC(C)=CCC12CC(C(C)C)OC1=C(CC1OC1(C)C)C(=O)C(C(O[Si](C)(C)C(C)(C)C)=C(C)C)=C2O[Si](C)(C)C(C)(C)C	3123.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Colupox b GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fmi-4219100000-03cdf27a624d47b517bd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Colupox b GC-MS (1 TMS) - 70eV, Positive	splash10-0101-4200900000-da09263c11fc973812ed	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Colupox b GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Colupox b GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Colupox b 10V, Positive-QTOF	splash10-014j-1009300000-a86e6a12b62415518637	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colupox b 20V, Positive-QTOF	splash10-0avr-9007000000-5117c0ea011d209dcfd9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colupox b 40V, Positive-QTOF	splash10-00dr-9083000000-6450b0cf8e797a1f31cf	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colupox b 10V, Negative-QTOF	splash10-014i-1004900000-4c939083f69149de3479	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colupox b 20V, Negative-QTOF	splash10-00lb-3039100000-279ce225c8180f0ed9e0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colupox b 40V, Negative-QTOF	splash10-014r-9013000000-1ec54eb6ca20cd5a9e04	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colupox b 10V, Negative-QTOF	splash10-014i-0000900000-9adc5cc4c4bac14bef73	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colupox b 20V, Negative-QTOF	splash10-014i-1003900000-9ac813353cbccf63fb4e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colupox b 40V, Negative-QTOF	splash10-0ufr-1079000000-4d14699f947bbe2d8e58	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colupox b 10V, Positive-QTOF	splash10-014i-0004900000-4856e28ecb22460be62c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colupox b 20V, Positive-QTOF	splash10-00kb-1019300000-58c6d0f2c262ec7cf7cf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colupox b 40V, Positive-QTOF	splash10-0a6r-4149000000-0a225d869d307f97b31e	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019224

KNApSAcK ID

Not Available

Chemspider ID

35014830

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Colupox b (HMDB0039598)

MOL for HMDB0039598 (Colupox b)

3D MOL for HMDB0039598 (Colupox b)

3D SDF for HMDB0039598 (Colupox b)

3D-SDF for HMDB0039598 (Colupox b)

PDB for HMDB0039598 (Colupox b)

3D PDB for HMDB0039598 (Colupox b)

SMILES for HMDB0039598 (Colupox b)

INCHI for HMDB0039598 (Colupox b)

Structure for HMDB0039598 (Colupox b)

3D Structure for HMDB0039598 (Colupox b)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra