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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:06:03 UTC

Update Date

2022-03-07 02:56:16 UTC

HMDB ID

HMDB0039596

Secondary Accession Numbers

HMDB39596

Metabolite Identification

Common Name

Colupox a

Description

Colupox a 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 a has been detected, but not quantified in, alcoholic beverages. This could make colupox a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Colupox a.

Structure

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


  Mrv0541 05061311152D          

 30 31  0  0  0  0            999 V2000
    1.5738    2.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166    2.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2593   -2.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075   -0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784   -0.6979    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
    1.8219    1.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1647   -1.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522    0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825   -0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041    1.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9772   -1.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    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
    1.3556    0.1271    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
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  9  2  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15 10  2  0  0  0  0
 16  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17 13  1  0  0  0  0
 18 13  1  0  0  0  0
 20 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 17  2  0  0  0  0
 21 19  1  0  0  0  0
 22 17  1  0  0  0  0
 23 19  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 11  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 22  2  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 18  1  0  0  0  0
 30 21  1  0  0  0  0
M  END

HMDB0039596
     RDKit          3D
Colupox a
 66 67  0  0  0  0  0  0  0  0999 V2000
   -3.2970   -3.2640   -1.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832   -2.9286    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123   -4.0873    1.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523   -1.7188    0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654   -0.4637   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4662    0.3369   -0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210    1.5683   -1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584    2.4237   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9953    2.6515   -1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0220    3.5078   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2579    2.0690   -2.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4822   -0.4045   -1.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843   -1.2483   -1.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9307   -0.1336   -0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823    0.1423    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805   -0.0279    0.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2050    0.3374   -1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369   -0.2533   -1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453    0.2742   -2.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4972   -1.7500   -1.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4953    0.1739   -0.5068 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871   -0.0992   -1.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188    0.5404    1.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8947    0.8434    2.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952    1.1914    3.5437 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294    0.7592    3.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276    1.2353    4.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685   -0.7334    3.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943    0.6278    1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7294    1.0019    2.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4493   -3.5037   -1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963   -4.2186   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9218   -2.4964   -1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5920   -3.7295    2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4818   -4.4274    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2425   -4.8920    1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1696   -1.5600    1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4774    0.1702    0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294   -0.6757   -1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758    1.1769   -2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933    2.1375   -1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334    2.8444    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0630    3.3289    0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7092    4.5726   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0007    3.3951   -0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3318    0.9656   -2.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1763    2.4773   -2.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253    2.4156   -3.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    1.4471   -1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632   -0.3737   -3.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4072    1.2887   -2.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9333    0.3828   -2.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8407   -2.2355   -0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201   -2.1631   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1810   -2.0484   -2.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3248   -0.3496   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366   -1.0899   -2.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9514    0.6516   -2.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9943    1.3049    2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665    0.4045    5.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095    2.1089    4.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110    1.5084    4.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6407   -1.0750    4.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6923   -0.8880    2.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9094   -1.3266    2.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195    1.9002    2.5196 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  2  3
  9 10  1  0
  9 11  1  0
  6 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 17 22  1  0
 15 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
 29  6  1  0
 22 14  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
 10 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 11 48  1  0
 17 49  1  0
 19 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 22 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 05061311152D          

 30 31  0  0  0  0            999 V2000
    1.5738    2.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166    2.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2593   -2.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075   -0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784   -0.6979    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
    1.8219    1.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1647   -1.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522    0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825   -0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041    1.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9772   -1.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    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
    1.3556    0.1271    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
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  9  2  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15 10  2  0  0  0  0
 16  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17 13  1  0  0  0  0
 18 13  1  0  0  0  0
 20 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 17  2  0  0  0  0
 21 19  1  0  0  0  0
 22 17  1  0  0  0  0
 23 19  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 11  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 22  2  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 18  1  0  0  0  0
 30 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039596

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(=O)C1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C2=C1OC(C2)C(C)(C)O

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

> <INCHI_KEY>
PJJKEFBNTHAOBF-UHFFFAOYSA-N

> <FORMULA>
C25H36O5

> <MOLECULAR_WEIGHT>
416.5503

> <EXACT_MASS>
416.256274262

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.570596530647414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxy-2-(2-hydroxypropan-2-yl)-5,5-bis(3-methylbut-2-en-1-yl)-7-(2-methylpropanoyl)-2,3,4,5-tetrahydro-1-benzofuran-4-one

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
4.421557365333333

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.32185712647443

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.768968268185021

> <JCHEM_PKA_STRONGEST_BASIC>
-3.10647616529368

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
122.86849999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-2-(2-hydroxypropan-2-yl)-5,5-bis(3-methylbut-2-en-1-yl)-7-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039596
     RDKit          3D
Colupox a
 66 67  0  0  0  0  0  0  0  0999 V2000
   -3.2970   -3.2640   -1.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832   -2.9286    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123   -4.0873    1.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523   -1.7188    0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654   -0.4637   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4662    0.3369   -0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210    1.5683   -1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584    2.4237   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9953    2.6515   -1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0220    3.5078   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2579    2.0690   -2.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4822   -0.4045   -1.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843   -1.2483   -1.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9307   -0.1336   -0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823    0.1423    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805   -0.0279    0.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2050    0.3374   -1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369   -0.2533   -1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453    0.2742   -2.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4972   -1.7500   -1.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4953    0.1739   -0.5068 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871   -0.0992   -1.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188    0.5404    1.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8947    0.8434    2.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952    1.1914    3.5437 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294    0.7592    3.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276    1.2353    4.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685   -0.7334    3.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943    0.6278    1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7294    1.0019    2.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4493   -3.5037   -1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963   -4.2186   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9218   -2.4964   -1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5920   -3.7295    2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4818   -4.4274    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2425   -4.8920    1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1696   -1.5600    1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4774    0.1702    0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294   -0.6757   -1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758    1.1769   -2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933    2.1375   -1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334    2.8444    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0630    3.3289    0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7092    4.5726   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0007    3.3951   -0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3318    0.9656   -2.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1763    2.4773   -2.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253    2.4156   -3.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    1.4471   -1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632   -0.3737   -3.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4072    1.2887   -2.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9333    0.3828   -2.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8407   -2.2355   -0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201   -2.1631   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1810   -2.0484   -2.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3248   -0.3496   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366   -1.0899   -2.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9514    0.6516   -2.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9943    1.3049    2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665    0.4045    5.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095    2.1089    4.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110    1.5084    4.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6407   -1.0750    4.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6923   -0.8880    2.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9094   -1.3266    2.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195    1.9002    2.5196 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  2  3
  9 10  1  0
  9 11  1  0
  6 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 17 22  1  0
 15 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
 29  6  1  0
 22 14  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
 10 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 11 48  1  0
 17 49  1  0
 19 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 22 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       2.938   4.721   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.444   3.809   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.951  -3.962   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.414  -1.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.137  -4.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.197  -6.693   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.253  -1.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.713  -2.843   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.401   2.094   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.907  -2.247   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.391   0.914   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.381  -0.800   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.928   3.541   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.424  -2.515   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.197  -5.153   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.530  -4.383   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.713  -1.303   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.864  -5.153   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.530   1.777   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.198  -2.843   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.713   0.237   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.268  -2.549   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   15                                                            
CONECT    5   16                                                            
CONECT    6   16                                                            
CONECT    7   24                                                            
CONECT    8   24                                                            
CONECT    9   11   14                                                       
CONECT   10   12   15                                                       
CONECT   11    9   25                                                       
CONECT   12   10   25                                                       
CONECT   13   17   18                                                       
CONECT   14    1    2    9                                                  
CONECT   15    3    4   10                                                  
CONECT   16    5    6   20                                                  
CONECT   17   13   21   22                                                  
CONECT   18   13   24   30                                                  
CONECT   19   20   21   23                                                  
CONECT   20   16   19   26                                                  
CONECT   21   17   19   30                                                  
CONECT   22   17   25   27                                                  
CONECT   23   19   25   28                                                  
CONECT   24    7    8   18   29                                             
CONECT   25   11   12   22   23                                             
CONECT   26   20                                                            
CONECT   27   22                                                            
CONECT   28   23                                                            
CONECT   29   24                                                            
CONECT   30   18   21                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

COMPND    HMDB0039596
HETATM    1  C1  UNL     1      -3.297  -3.264  -1.133  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.783  -2.929   0.211  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.512  -4.087   1.130  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.552  -1.719   0.648  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.765  -0.464  -0.130  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.466   0.337  -0.263  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.821   1.568  -1.060  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.858   2.424  -0.438  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.995   2.651  -1.072  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.022   3.508  -0.438  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.258   2.069  -2.404  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.482  -0.404  -1.088  1.00  0.00           C  
HETATM   13  O1  UNL     1      -0.884  -1.248  -1.911  1.00  0.00           O  
HETATM   14  C13 UNL     1       0.931  -0.134  -0.924  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.382   0.142   0.287  1.00  0.00           C  
HETATM   16  O2  UNL     1       2.780  -0.028   0.266  1.00  0.00           O  
HETATM   17  C15 UNL     1       3.205   0.337  -1.012  1.00  0.00           C  
HETATM   18  C16 UNL     1       4.537  -0.253  -1.403  1.00  0.00           C  
HETATM   19  C17 UNL     1       4.845   0.274  -2.810  1.00  0.00           C  
HETATM   20  C18 UNL     1       4.497  -1.750  -1.505  1.00  0.00           C  
HETATM   21  O3  UNL     1       5.495   0.174  -0.507  1.00  0.00           O  
HETATM   22  C19 UNL     1       2.087  -0.099  -1.897  1.00  0.00           C  
HETATM   23  C20 UNL     1       0.419   0.540   1.331  1.00  0.00           C  
HETATM   24  C21 UNL     1       0.895   0.843   2.660  1.00  0.00           C  
HETATM   25  O4  UNL     1       0.095   1.191   3.544  1.00  0.00           O  
HETATM   26  C22 UNL     1       2.329   0.759   3.051  1.00  0.00           C  
HETATM   27  C23 UNL     1       2.528   1.235   4.490  1.00  0.00           C  
HETATM   28  C24 UNL     1       2.668  -0.733   3.038  1.00  0.00           C  
HETATM   29  C25 UNL     1      -0.894   0.628   1.071  1.00  0.00           C  
HETATM   30  O5  UNL     1      -1.729   1.002   2.093  1.00  0.00           O  
HETATM   31  H1  UNL     1      -2.449  -3.504  -1.831  1.00  0.00           H  
HETATM   32  H2  UNL     1      -3.896  -4.219  -1.107  1.00  0.00           H  
HETATM   33  H3  UNL     1      -3.922  -2.496  -1.594  1.00  0.00           H  
HETATM   34  H4  UNL     1      -2.592  -3.729   2.190  1.00  0.00           H  
HETATM   35  H5  UNL     1      -1.482  -4.427   0.918  1.00  0.00           H  
HETATM   36  H6  UNL     1      -3.242  -4.892   1.020  1.00  0.00           H  
HETATM   37  H7  UNL     1      -2.170  -1.560   1.664  1.00  0.00           H  
HETATM   38  H8  UNL     1      -3.477   0.170   0.427  1.00  0.00           H  
HETATM   39  H9  UNL     1      -3.129  -0.676  -1.150  1.00  0.00           H  
HETATM   40  H10 UNL     1      -2.176   1.177  -2.057  1.00  0.00           H  
HETATM   41  H11 UNL     1      -0.893   2.138  -1.285  1.00  0.00           H  
HETATM   42  H12 UNL     1      -2.633   2.844   0.535  1.00  0.00           H  
HETATM   43  H13 UNL     1      -5.063   3.329   0.652  1.00  0.00           H  
HETATM   44  H14 UNL     1      -4.709   4.573  -0.643  1.00  0.00           H  
HETATM   45  H15 UNL     1      -6.001   3.395  -0.941  1.00  0.00           H  
HETATM   46  H16 UNL     1      -4.332   0.966  -2.407  1.00  0.00           H  
HETATM   47  H17 UNL     1      -5.176   2.477  -2.876  1.00  0.00           H  
HETATM   48  H18 UNL     1      -3.425   2.416  -3.080  1.00  0.00           H  
HETATM   49  H19 UNL     1       3.333   1.447  -1.024  1.00  0.00           H  
HETATM   50  H20 UNL     1       4.363  -0.374  -3.581  1.00  0.00           H  
HETATM   51  H21 UNL     1       4.407   1.289  -2.944  1.00  0.00           H  
HETATM   52  H22 UNL     1       5.933   0.383  -2.959  1.00  0.00           H  
HETATM   53  H23 UNL     1       3.841  -2.236  -0.767  1.00  0.00           H  
HETATM   54  H24 UNL     1       5.520  -2.163  -1.372  1.00  0.00           H  
HETATM   55  H25 UNL     1       4.181  -2.048  -2.540  1.00  0.00           H  
HETATM   56  H26 UNL     1       6.325  -0.350  -0.705  1.00  0.00           H  
HETATM   57  H27 UNL     1       2.237  -1.090  -2.359  1.00  0.00           H  
HETATM   58  H28 UNL     1       1.951   0.652  -2.683  1.00  0.00           H  
HETATM   59  H29 UNL     1       2.994   1.305   2.389  1.00  0.00           H  
HETATM   60  H30 UNL     1       2.367   0.404   5.204  1.00  0.00           H  
HETATM   61  H31 UNL     1       1.909   2.109   4.720  1.00  0.00           H  
HETATM   62  H32 UNL     1       3.611   1.508   4.559  1.00  0.00           H  
HETATM   63  H33 UNL     1       2.641  -1.075   4.101  1.00  0.00           H  
HETATM   64  H34 UNL     1       3.692  -0.888   2.694  1.00  0.00           H  
HETATM   65  H35 UNL     1       1.909  -1.327   2.487  1.00  0.00           H  
HETATM   66  H36 UNL     1      -1.820   1.900   2.520  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   12   29
CONECT    7    8   40   41
CONECT    8    9    9   42
CONECT    9   10   11
CONECT   10   43   44   45
CONECT   11   46   47   48
CONECT   12   13   13   14
CONECT   14   15   15   22
CONECT   15   16   23
CONECT   16   17
CONECT   17   18   22   49
CONECT   18   19   20   21
CONECT   19   50   51   52
CONECT   20   53   54   55
CONECT   21   56
CONECT   22   57   58
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

HMDB0039596
     RDKit          3D
Colupox a
 66 67  0  0  0  0  0  0  0  0999 V2000
   -3.2970   -3.2640   -1.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832   -2.9286    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123   -4.0873    1.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523   -1.7188    0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654   -0.4637   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4662    0.3369   -0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210    1.5683   -1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584    2.4237   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9953    2.6515   -1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0220    3.5078   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2579    2.0690   -2.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4822   -0.4045   -1.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843   -1.2483   -1.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9307   -0.1336   -0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823    0.1423    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805   -0.0279    0.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2050    0.3374   -1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369   -0.2533   -1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453    0.2742   -2.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4972   -1.7500   -1.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4953    0.1739   -0.5068 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871   -0.0992   -1.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188    0.5404    1.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8947    0.8434    2.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952    1.1914    3.5437 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294    0.7592    3.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276    1.2353    4.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685   -0.7334    3.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943    0.6278    1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7294    1.0019    2.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4493   -3.5037   -1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963   -4.2186   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9218   -2.4964   -1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5920   -3.7295    2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4818   -4.4274    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2425   -4.8920    1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1696   -1.5600    1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4774    0.1702    0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294   -0.6757   -1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758    1.1769   -2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933    2.1375   -1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334    2.8444    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0630    3.3289    0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7092    4.5726   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0007    3.3951   -0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3318    0.9656   -2.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1763    2.4773   -2.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253    2.4156   -3.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    1.4471   -1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632   -0.3737   -3.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4072    1.2887   -2.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9333    0.3828   -2.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8407   -2.2355   -0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201   -2.1631   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1810   -2.0484   -2.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3248   -0.3496   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366   -1.0899   -2.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9514    0.6516   -2.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9943    1.3049    2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665    0.4045    5.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095    2.1089    4.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110    1.5084    4.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6407   -1.0750    4.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6923   -0.8880    2.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9094   -1.3266    2.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195    1.9002    2.5196 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  2  3
  9 10  1  0
  9 11  1  0
  6 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 17 22  1  0
 15 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
 29  6  1  0
 22 14  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
 10 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 11 48  1  0
 17 49  1  0
 19 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 22 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

6-hydroxy-2-(2-hydroxypropan-2-yl)-5,5-bis(3-methylbut-2-en-1-yl)-7-(2-methylpropanoyl)-2,3,4,5-tetrahydro-1-benzofuran-4-one

Traditional Name

6-hydroxy-2-(2-hydroxypropan-2-yl)-5,5-bis(3-methylbut-2-en-1-yl)-7-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4-one

CAS Registry Number

18944-21-3

SMILES

CC(C)C(=O)C1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C2=C1OC(C2)C(C)(C)O

InChI Identifier

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

InChI Key

PJJKEFBNTHAOBF-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
Vinylogous ester
Vinylogous acid
Tertiary alcohol
Dihydrofuran
Ketone
Oxacycle
Enol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039596)

Cellular substructure

Extracellular (HMDB: HMDB0039596)
Membrane (HMDB: HMDB0039596)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039596)

Source

Endogenous

Endogenous (HMDB: HMDB0039596)

Exogenous

Food

Food (HMDB: HMDB0039596)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0039596)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039596)

Nutrient

Nutrient (HMDB: HMDB0039596)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039596)

Emulsifier (HMDB: HMDB0039596)

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	0.0084 g/L	ALOGPS
logP	3.42	ALOGPS
logP	4.42	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	6.77	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	122.87 m³·mol⁻¹	ChemAxon
Polarizability	47.57 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	201.012	31661259
DarkChem	[M-H]-	196.202	31661259
DeepCCS	[M+H]+	215.273	30932474
DeepCCS	[M-H]-	212.915	30932474
DeepCCS	[M-2H]-	246.096	30932474
DeepCCS	[M+Na]+	221.383	30932474
AllCCS	[M+H]+	201.3	32859911
AllCCS	[M+H-H2O]+	199.1	32859911
AllCCS	[M+NH4]+	203.3	32859911
AllCCS	[M+Na]+	203.9	32859911
AllCCS	[M-H]-	211.2	32859911
AllCCS	[M+Na-2H]-	212.5	32859911
AllCCS	[M+HCOO]-	214.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Colupox a	CC(C)C(=O)C1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C2=C1OC(C2)C(C)(C)O	3873.1	Standard polar	33892256
Colupox a	CC(C)C(=O)C1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C2=C1OC(C2)C(C)(C)O	2731.3	Standard non polar	33892256
Colupox a	CC(C)C(=O)C1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C2=C1OC(C2)C(C)(C)O	2545.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Colupox a,1TMS,isomer #1	CC(C)=CCC1(CC=C(C)C)C(=O)C2=C(OC(C(C)(C)O)C2)C(C(=O)C(C)C)=C1O[Si](C)(C)C	2748.1	Semi standard non polar	33892256
Colupox a,1TMS,isomer #2	CC(C)=CCC1(CC=C(C)C)C(=O)C2=C(OC(C(C)(C)O[Si](C)(C)C)C2)C(C(=O)C(C)C)=C1O	2847.4	Semi standard non polar	33892256
Colupox a,1TMS,isomer #3	CC(C)=CCC1(CC=C(C)C)C(=O)C2=C(OC(C(C)(C)O)C2)C(C(O[Si](C)(C)C)=C(C)C)=C1O	2796.8	Semi standard non polar	33892256
Colupox a,2TMS,isomer #1	CC(C)=CCC1(CC=C(C)C)C(=O)C2=C(OC(C(C)(C)O[Si](C)(C)C)C2)C(C(=O)C(C)C)=C1O[Si](C)(C)C	2848.2	Semi standard non polar	33892256
Colupox a,2TMS,isomer #2	CC(C)=CCC1(CC=C(C)C)C(=O)C2=C(OC(C(C)(C)O)C2)C(C(O[Si](C)(C)C)=C(C)C)=C1O[Si](C)(C)C	2783.3	Semi standard non polar	33892256
Colupox a,2TMS,isomer #3	CC(C)=CCC1(CC=C(C)C)C(=O)C2=C(OC(C(C)(C)O[Si](C)(C)C)C2)C(C(O[Si](C)(C)C)=C(C)C)=C1O	2884.2	Semi standard non polar	33892256
Colupox a,3TMS,isomer #1	CC(C)=CCC1(CC=C(C)C)C(=O)C2=C(OC(C(C)(C)O[Si](C)(C)C)C2)C(C(O[Si](C)(C)C)=C(C)C)=C1O[Si](C)(C)C	2893.4	Semi standard non polar	33892256
Colupox a,3TMS,isomer #1	CC(C)=CCC1(CC=C(C)C)C(=O)C2=C(OC(C(C)(C)O[Si](C)(C)C)C2)C(C(O[Si](C)(C)C)=C(C)C)=C1O[Si](C)(C)C	2947.6	Standard non polar	33892256
Colupox a,1TBDMS,isomer #1	CC(C)=CCC1(CC=C(C)C)C(=O)C2=C(OC(C(C)(C)O)C2)C(C(=O)C(C)C)=C1O[Si](C)(C)C(C)(C)C	2984.9	Semi standard non polar	33892256
Colupox a,1TBDMS,isomer #2	CC(C)=CCC1(CC=C(C)C)C(=O)C2=C(OC(C(C)(C)O[Si](C)(C)C(C)(C)C)C2)C(C(=O)C(C)C)=C1O	3060.3	Semi standard non polar	33892256
Colupox a,1TBDMS,isomer #3	CC(C)=CCC1(CC=C(C)C)C(=O)C2=C(OC(C(C)(C)O)C2)C(C(O[Si](C)(C)C(C)(C)C)=C(C)C)=C1O	3054.8	Semi standard non polar	33892256
Colupox a,2TBDMS,isomer #1	CC(C)=CCC1(CC=C(C)C)C(=O)C2=C(OC(C(C)(C)O[Si](C)(C)C(C)(C)C)C2)C(C(=O)C(C)C)=C1O[Si](C)(C)C(C)(C)C	3286.3	Semi standard non polar	33892256
Colupox a,2TBDMS,isomer #2	CC(C)=CCC1(CC=C(C)C)C(=O)C2=C(OC(C(C)(C)O)C2)C(C(O[Si](C)(C)C(C)(C)C)=C(C)C)=C1O[Si](C)(C)C(C)(C)C	3251.7	Semi standard non polar	33892256
Colupox a,2TBDMS,isomer #3	CC(C)=CCC1(CC=C(C)C)C(=O)C2=C(OC(C(C)(C)O[Si](C)(C)C(C)(C)C)C2)C(C(O[Si](C)(C)C(C)(C)C)=C(C)C)=C1O	3327.5	Semi standard non polar	33892256
Colupox a,3TBDMS,isomer #1	CC(C)=CCC1(CC=C(C)C)C(=O)C2=C(OC(C(C)(C)O[Si](C)(C)C(C)(C)C)C2)C(C(O[Si](C)(C)C(C)(C)C)=C(C)C)=C1O[Si](C)(C)C(C)(C)C	3516.0	Semi standard non polar	33892256
Colupox a,3TBDMS,isomer #1	CC(C)=CCC1(CC=C(C)C)C(=O)C2=C(OC(C(C)(C)O[Si](C)(C)C(C)(C)C)C2)C(C(O[Si](C)(C)C(C)(C)C)=C(C)C)=C1O[Si](C)(C)C(C)(C)C	3506.6	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 a GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9103100000-77239deae113a82ef2d8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Colupox a GC-MS (2 TMS) - 70eV, Positive	splash10-00mk-9300260000-2da830f71d4a5ef97651	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Colupox a 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 a 10V, Positive-QTOF	splash10-00xs-6009400000-178cfef2cbcd5e2e89a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colupox a 20V, Positive-QTOF	splash10-00di-9105000000-050c10c0395b0f1ddba6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colupox a 40V, Positive-QTOF	splash10-00di-9100000000-90c736387c16f1486bbd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colupox a 10V, Negative-QTOF	splash10-014i-0004900000-80e9af001fc8878bfae6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colupox a 20V, Negative-QTOF	splash10-00kb-2019200000-c00fa4f6c9f5b8cac756	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colupox a 40V, Negative-QTOF	splash10-03mi-2139000000-3bb7d79a1b4d3624746b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colupox a 10V, Positive-QTOF	splash10-014i-0015900000-febd05b2b6fe126e225e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colupox a 20V, Positive-QTOF	splash10-0006-1095100000-c778a8e23d32834acf79	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colupox a 40V, Positive-QTOF	splash10-0a4u-4985000000-91ce02cb0c408e9eedcf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colupox a 10V, Negative-QTOF	splash10-014i-0000900000-9adc5cc4c4bac14bef73	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colupox a 20V, Negative-QTOF	splash10-014i-0001900000-c46ab8099af8c4eaede3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colupox a 40V, Negative-QTOF	splash10-0059-0096000000-5b1576a98a17cb6f5e41	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019222

KNApSAcK ID

C00053023

Chemspider ID

35014828

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 a (HMDB0039596)

MOL for HMDB0039596 (Colupox a)

3D MOL for HMDB0039596 (Colupox a)

3D SDF for HMDB0039596 (Colupox a)

3D-SDF for HMDB0039596 (Colupox a)

PDB for HMDB0039596 (Colupox a)

3D PDB for HMDB0039596 (Colupox a)

SMILES for HMDB0039596 (Colupox a)

INCHI for HMDB0039596 (Colupox a)

Structure for HMDB0039596 (Colupox a)

3D Structure for HMDB0039596 (Colupox a)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra