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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:25:01 UTC

Update Date

2022-03-07 02:56:03 UTC

HMDB ID

HMDB0039064

Secondary Accession Numbers

HMDB39064

Metabolite Identification

Common Name

Pectachol

Description

Pectachol belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Pectachol has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make pectachol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Pectachol.

Structure

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


  Mrv0541 05061310492D          

 32 35  0  0  0  0            999 V2000
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    2.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    2.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 12 11  1  0  0  0  0
 15  1  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 19  9  1  0  0  0  0
 20 11  1  0  0  0  0
 21 10  1  0  0  0  0
 22 16  1  0  0  0  0
 23 18  2  0  0  0  0
 24 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25  2  1  0  0  0  0
 25  3  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26  4  1  0  0  0  0
 26 12  1  0  0  0  0
 26 17  1  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  2  0  0  0  0
 29  5  1  0  0  0  0
 29 18  1  0  0  0  0
 30  6  1  0  0  0  0
 30 24  1  0  0  0  0
 31 14  1  0  0  0  0
 31 23  1  0  0  0  0
 32 21  1  0  0  0  0
 32 22  1  0  0  0  0
M  END

HMDB0039064
     RDKit          3D
Pectachol
 66 69  0  0  0  0  0  0  0  0999 V2000
    0.6543   -2.2915    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0582   -1.1343    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011   -0.4501    1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6247    0.0599    1.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5119   -0.5459    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655    0.0585    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6976   -0.8266    1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051    1.3922    1.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6844    0.2708   -0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3183    1.5400   -0.5940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0226    0.1555   -1.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5830    0.5895   -1.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9485   -0.4843   -0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894   -1.7990   -1.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448   -0.3732   -1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0610    0.9998   -1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229    1.1414   -1.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934    0.7840   -0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790    1.6023    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1373    2.7529    0.6456 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    3.6111    1.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9661    1.3047    1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7013    0.1615    1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7922   -0.1526    1.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5024   -1.3078    1.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615   -2.0821    0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7216   -3.1437    0.2978 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0371   -1.7581   -0.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -0.6583   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423   -0.3562   -0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056   -1.2259   -1.8546 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4764   -1.0493   -3.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493   -2.7973   -0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644   -2.7674    1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779   -1.0704    2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478    0.4483    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366   -0.3210    2.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6932    1.1480    1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -1.6327    0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0836   -1.2488    2.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1066   -1.6575    0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5086   -0.2240    1.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8855    1.7293    1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708    2.1701    0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5468    1.2471    2.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5738   -0.4344   -0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2051    1.4977   -0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1109   -0.8524   -2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5147    0.8398   -2.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1086    0.5493   -2.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455    1.5897   -1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124   -2.2579   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736   -2.5445   -1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2918   -1.7097   -2.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220   -0.9680   -1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946    1.5478   -0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5036    1.5988   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052    4.4647    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5182    4.0384    1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950    2.9848    2.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2310    1.9800    2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0776    0.5035    2.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3589   -1.6111    2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098   -1.9862   -3.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2799   -0.2853   -3.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359   -0.7540   -3.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 15  2  1  0
 30 18  1  0
 13  5  1  0
 29 23  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 24 62  1  0
 25 63  1  0
 32 64  1  0
 32 65  1  0
 32 66  1  0
M  END


  Mrv0541 05061310492D          

 32 35  0  0  0  0            999 V2000
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    2.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    2.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 12 11  1  0  0  0  0
 15  1  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 19  9  1  0  0  0  0
 20 11  1  0  0  0  0
 21 10  1  0  0  0  0
 22 16  1  0  0  0  0
 23 18  2  0  0  0  0
 24 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25  2  1  0  0  0  0
 25  3  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26  4  1  0  0  0  0
 26 12  1  0  0  0  0
 26 17  1  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  2  0  0  0  0
 29  5  1  0  0  0  0
 29 18  1  0  0  0  0
 30  6  1  0  0  0  0
 30 24  1  0  0  0  0
 31 14  1  0  0  0  0
 31 23  1  0  0  0  0
 32 21  1  0  0  0  0
 32 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039064

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OCC2C(=C)CCC3C(C)(C)C(O)CCC23C)C(OC)=C2OC(=O)C=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O6/c1-15-7-9-19-25(2,3)20(27)11-12-26(19,4)17(15)14-31-23-18(29-5)13-16-8-10-21(28)32-22(16)24(23)30-6/h8,10,13,17,19-20,27H,1,7,9,11-12,14H2,2-6H3

> <INCHI_KEY>
QISGCNZPAGFKFT-UHFFFAOYSA-N

> <FORMULA>
C26H34O6

> <MOLECULAR_WEIGHT>
442.5446

> <EXACT_MASS>
442.23553882

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
48.400799759623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(6-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl)methoxy]-6,8-dimethoxy-2H-chromen-2-one

> <ALOGPS_LOGP>
4.79

> <JCHEM_LOGP>
4.019754261333333

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.489413240225527

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8350316596938198

> <JCHEM_POLAR_SURFACE_AREA>
74.22000000000001

> <JCHEM_REFRACTIVITY>
122.52059999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(6-hydroxy-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl)methoxy]-6,8-dimethoxychromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039064
     RDKit          3D
Pectachol
 66 69  0  0  0  0  0  0  0  0999 V2000
    0.6543   -2.2915    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0582   -1.1343    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011   -0.4501    1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6247    0.0599    1.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5119   -0.5459    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655    0.0585    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6976   -0.8266    1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051    1.3922    1.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6844    0.2708   -0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3183    1.5400   -0.5940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0226    0.1555   -1.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5830    0.5895   -1.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9485   -0.4843   -0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894   -1.7990   -1.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448   -0.3732   -1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0610    0.9998   -1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229    1.1414   -1.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934    0.7840   -0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790    1.6023    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1373    2.7529    0.6456 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    3.6111    1.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9661    1.3047    1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7013    0.1615    1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7922   -0.1526    1.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5024   -1.3078    1.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615   -2.0821    0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7216   -3.1437    0.2978 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0371   -1.7581   -0.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -0.6583   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423   -0.3562   -0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056   -1.2259   -1.8546 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4764   -1.0493   -3.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493   -2.7973   -0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644   -2.7674    1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779   -1.0704    2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478    0.4483    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366   -0.3210    2.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6932    1.1480    1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -1.6327    0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0836   -1.2488    2.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1066   -1.6575    0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5086   -0.2240    1.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8855    1.7293    1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708    2.1701    0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5468    1.2471    2.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5738   -0.4344   -0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2051    1.4977   -0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1109   -0.8524   -2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5147    0.8398   -2.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1086    0.5493   -2.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455    1.5897   -1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124   -2.2579   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736   -2.5445   -1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2918   -1.7097   -2.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220   -0.9680   -1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946    1.5478   -0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5036    1.5988   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052    4.4647    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5182    4.0384    1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950    2.9848    2.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2310    1.9800    2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0776    0.5035    2.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3589   -1.6111    2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098   -1.9862   -3.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2799   -0.2853   -3.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359   -0.7540   -3.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 15  2  1  0
 30 18  1  0
 13  5  1  0
 29 23  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 24 62  1  0
 25 63  1  0
 32 64  1  0
 32 65  1  0
 32 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      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.677   4.980   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.657   4.980   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  17.710   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  18.480   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  16.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001  17.710   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  15.400   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.335  18.480   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.001  13.090   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.001  16.170   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   25                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5   29                                                            
CONECT    6   30                                                            
CONECT    7    9   15                                                       
CONECT    8   10   16                                                       
CONECT    9    7   19                                                       
CONECT   10    8   21                                                       
CONECT   11   12   20                                                       
CONECT   12   11   26                                                       
CONECT   13   16   18                                                       
CONECT   14   17   31                                                       
CONECT   15    1    7   17                                                  
CONECT   16    8   13   22                                                  
CONECT   17   14   15   26                                                  
CONECT   18   13   23   29                                                  
CONECT   19    9   25   26                                                  
CONECT   20   11   25   27                                                  
CONECT   21   10   28   32                                                  
CONECT   22   16   24   32                                                  
CONECT   23   18   24   31                                                  
CONECT   24   22   23   30                                                  
CONECT   25    2    3   19   20                                             
CONECT   26    4   12   17   19                                             
CONECT   27   20                                                            
CONECT   28   21                                                            
CONECT   29    5   18                                                       
CONECT   30    6   24                                                       
CONECT   31   14   23                                                       
CONECT   32   21   22                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0039064
HETATM    1  C1  UNL     1       0.654  -2.292   0.132  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.058  -1.134   0.142  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.201  -0.450   1.463  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.625   0.060   1.494  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.512  -0.546   0.427  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.865   0.058   0.582  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.698  -0.827   1.532  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.805   1.392   1.349  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.684   0.271  -0.626  1.00  0.00           C  
HETATM   10  O1  UNL     1      -5.318   1.540  -0.594  1.00  0.00           O  
HETATM   11  C10 UNL     1      -4.023   0.155  -1.951  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.583   0.589  -1.806  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.949  -0.484  -0.958  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.289  -1.799  -1.643  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.445  -0.373  -1.025  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.061   1.000  -1.185  1.00  0.00           C  
HETATM   17  O2  UNL     1       1.423   1.141  -1.365  1.00  0.00           O  
HETATM   18  C16 UNL     1       2.493   0.784  -0.611  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.879   1.602   0.429  1.00  0.00           C  
HETATM   20  O3  UNL     1       2.137   2.753   0.646  1.00  0.00           O  
HETATM   21  C18 UNL     1       2.499   3.611   1.696  1.00  0.00           C  
HETATM   22  C19 UNL     1       3.966   1.305   1.243  1.00  0.00           C  
HETATM   23  C20 UNL     1       4.701   0.161   1.026  1.00  0.00           C  
HETATM   24  C21 UNL     1       5.792  -0.153   1.831  1.00  0.00           C  
HETATM   25  C22 UNL     1       6.502  -1.308   1.580  1.00  0.00           C  
HETATM   26  C23 UNL     1       6.061  -2.082   0.521  1.00  0.00           C  
HETATM   27  O4  UNL     1       6.722  -3.144   0.298  1.00  0.00           O  
HETATM   28  O5  UNL     1       5.037  -1.758  -0.211  1.00  0.00           O  
HETATM   29  C24 UNL     1       4.321  -0.658  -0.011  1.00  0.00           C  
HETATM   30  C25 UNL     1       3.242  -0.356  -0.813  1.00  0.00           C  
HETATM   31  O6  UNL     1       2.906  -1.226  -1.855  1.00  0.00           O  
HETATM   32  C26 UNL     1       3.476  -1.049  -3.151  1.00  0.00           C  
HETATM   33  H1  UNL     1       0.849  -2.797  -0.798  1.00  0.00           H  
HETATM   34  H2  UNL     1       0.964  -2.767   1.049  1.00  0.00           H  
HETATM   35  H3  UNL     1       0.078  -1.070   2.314  1.00  0.00           H  
HETATM   36  H4  UNL     1       0.448   0.448   1.465  1.00  0.00           H  
HETATM   37  H5  UNL     1      -2.037  -0.321   2.480  1.00  0.00           H  
HETATM   38  H6  UNL     1      -1.693   1.148   1.581  1.00  0.00           H  
HETATM   39  H7  UNL     1      -2.598  -1.633   0.738  1.00  0.00           H  
HETATM   40  H8  UNL     1      -4.084  -1.249   2.327  1.00  0.00           H  
HETATM   41  H9  UNL     1      -5.107  -1.657   0.922  1.00  0.00           H  
HETATM   42  H10 UNL     1      -5.509  -0.224   1.995  1.00  0.00           H  
HETATM   43  H11 UNL     1      -4.885   1.729   1.364  1.00  0.00           H  
HETATM   44  H12 UNL     1      -3.271   2.170   0.812  1.00  0.00           H  
HETATM   45  H13 UNL     1      -3.547   1.247   2.404  1.00  0.00           H  
HETATM   46  H14 UNL     1      -5.574  -0.434  -0.677  1.00  0.00           H  
HETATM   47  H15 UNL     1      -6.205   1.498  -0.173  1.00  0.00           H  
HETATM   48  H16 UNL     1      -4.111  -0.852  -2.408  1.00  0.00           H  
HETATM   49  H17 UNL     1      -4.515   0.840  -2.683  1.00  0.00           H  
HETATM   50  H18 UNL     1      -2.109   0.549  -2.801  1.00  0.00           H  
HETATM   51  H19 UNL     1      -2.546   1.590  -1.395  1.00  0.00           H  
HETATM   52  H20 UNL     1      -3.212  -2.258  -1.235  1.00  0.00           H  
HETATM   53  H21 UNL     1      -1.474  -2.545  -1.413  1.00  0.00           H  
HETATM   54  H22 UNL     1      -2.292  -1.710  -2.746  1.00  0.00           H  
HETATM   55  H23 UNL     1      -0.122  -0.968  -1.930  1.00  0.00           H  
HETATM   56  H24 UNL     1      -0.195   1.548  -0.216  1.00  0.00           H  
HETATM   57  H25 UNL     1      -0.504   1.599  -1.945  1.00  0.00           H  
HETATM   58  H26 UNL     1       1.805   4.465   1.791  1.00  0.00           H  
HETATM   59  H27 UNL     1       3.518   4.038   1.585  1.00  0.00           H  
HETATM   60  H28 UNL     1       2.495   2.985   2.634  1.00  0.00           H  
HETATM   61  H29 UNL     1       4.231   1.980   2.050  1.00  0.00           H  
HETATM   62  H30 UNL     1       6.078   0.503   2.643  1.00  0.00           H  
HETATM   63  H31 UNL     1       7.359  -1.611   2.166  1.00  0.00           H  
HETATM   64  H32 UNL     1       3.910  -1.986  -3.530  1.00  0.00           H  
HETATM   65  H33 UNL     1       4.280  -0.285  -3.138  1.00  0.00           H  
HETATM   66  H34 UNL     1       2.636  -0.754  -3.819  1.00  0.00           H  
CONECT    1    2    2   33   34
CONECT    2    3   15
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6   13   39
CONECT    6    7    8    9
CONECT    7   40   41   42
CONECT    8   43   44   45
CONECT    9   10   11   46
CONECT   10   47
CONECT   11   12   48   49
CONECT   12   13   50   51
CONECT   13   14   15
CONECT   14   52   53   54
CONECT   15   16   55
CONECT   16   17   56   57
CONECT   17   18
CONECT   18   19   19   30
CONECT   19   20   22
CONECT   20   21
CONECT   21   58   59   60
CONECT   22   23   23   61
CONECT   23   24   29
CONECT   24   25   25   62
CONECT   25   26   63
CONECT   26   27   27   28
CONECT   28   29
CONECT   29   30   30
CONECT   30   31
CONECT   31   32
CONECT   32   64   65   66
END

HMDB0039064
     RDKit          3D
Pectachol
 66 69  0  0  0  0  0  0  0  0999 V2000
    0.6543   -2.2915    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0582   -1.1343    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011   -0.4501    1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6247    0.0599    1.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5119   -0.5459    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655    0.0585    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6976   -0.8266    1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051    1.3922    1.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6844    0.2708   -0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3183    1.5400   -0.5940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0226    0.1555   -1.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5830    0.5895   -1.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9485   -0.4843   -0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894   -1.7990   -1.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448   -0.3732   -1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0610    0.9998   -1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229    1.1414   -1.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934    0.7840   -0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790    1.6023    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1373    2.7529    0.6456 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    3.6111    1.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9661    1.3047    1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7013    0.1615    1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7922   -0.1526    1.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5024   -1.3078    1.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615   -2.0821    0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7216   -3.1437    0.2978 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0371   -1.7581   -0.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -0.6583   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423   -0.3562   -0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056   -1.2259   -1.8546 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4764   -1.0493   -3.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493   -2.7973   -0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644   -2.7674    1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779   -1.0704    2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478    0.4483    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366   -0.3210    2.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6932    1.1480    1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -1.6327    0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0836   -1.2488    2.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1066   -1.6575    0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5086   -0.2240    1.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8855    1.7293    1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708    2.1701    0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5468    1.2471    2.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5738   -0.4344   -0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2051    1.4977   -0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1109   -0.8524   -2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5147    0.8398   -2.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1086    0.5493   -2.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455    1.5897   -1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124   -2.2579   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736   -2.5445   -1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2918   -1.7097   -2.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220   -0.9680   -1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946    1.5478   -0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5036    1.5988   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052    4.4647    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5182    4.0384    1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950    2.9848    2.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2310    1.9800    2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0776    0.5035    2.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3589   -1.6111    2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098   -1.9862   -3.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2799   -0.2853   -3.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359   -0.7540   -3.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 15  2  1  0
 30 18  1  0
 13  5  1  0
 29 23  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 24 62  1  0
 25 63  1  0
 32 64  1  0
 32 65  1  0
 32 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₃₄O₆

Average Molecular Weight

442.5446

Monoisotopic Molecular Weight

442.23553882

IUPAC Name

7-[(6-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl)methoxy]-6,8-dimethoxy-2H-chromen-2-one

Traditional Name

7-[(6-hydroxy-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl)methoxy]-6,8-dimethoxychromen-2-one

CAS Registry Number

81729-14-8

SMILES

COC1=C(OCC2C(=C)CCC3C(C)(C)C(O)CCC23C)C(OC)=C2OC(=O)C=CC2=C1

InChI Identifier

InChI=1S/C26H34O6/c1-15-7-9-19-25(2,3)20(27)11-12-26(19,4)17(15)14-31-23-18(29-5)13-16-8-10-21(28)32-22(16)24(23)30-6/h8,10,13,17,19-20,27H,1,7,9,11-12,14H2,2-6H3

InChI Key

QISGCNZPAGFKFT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Coumarin
Benzopyran
1-benzopyran
Anisole
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Cyclic alcohol
Secondary alcohol
Lactone
Ether
Organoheterocyclic compound
Oxacycle
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039064)

Cellular substructure

Membrane (HMDB: HMDB0039064)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039064)

Source

Exogenous

Food

Food (HMDB: HMDB0039064)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0039064)

Not Available

Nutrient (HMDB: HMDB0039064)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	113 - 115 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.29 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0017 g/L	ALOGPS
logP	4.79	ALOGPS
logP	4.02	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	19.49	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	74.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	122.52 m³·mol⁻¹	ChemAxon
Polarizability	48.4 Å³	ChemAxon
Number of Rings	4	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]+	203.131	31661259
DarkChem	[M-H]-	201.095	31661259
DeepCCS	[M-2H]-	233.366	30932474
DeepCCS	[M+Na]+	208.593	30932474
AllCCS	[M+H]+	207.3	32859911
AllCCS	[M+H-H2O]+	205.2	32859911
AllCCS	[M+NH4]+	209.3	32859911
AllCCS	[M+Na]+	209.9	32859911
AllCCS	[M-H]-	209.8	32859911
AllCCS	[M+Na-2H]-	210.5	32859911
AllCCS	[M+HCOO]-	211.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pectachol	COC1=C(OCC2C(=C)CCC3C(C)(C)C(O)CCC23C)C(OC)=C2OC(=O)C=CC2=C1	3886.5	Standard polar	33892256
Pectachol	COC1=C(OCC2C(=C)CCC3C(C)(C)C(O)CCC23C)C(OC)=C2OC(=O)C=CC2=C1	3485.3	Standard non polar	33892256
Pectachol	COC1=C(OCC2C(=C)CCC3C(C)(C)C(O)CCC23C)C(OC)=C2OC(=O)C=CC2=C1	3750.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pectachol,1TMS,isomer #1	C=C1CCC2C(C)(C)C(O[Si](C)(C)C)CCC2(C)C1COC1=C(OC)C=C2C=CC(=O)OC2=C1OC	3435.3	Semi standard non polar	33892256
Pectachol,1TBDMS,isomer #1	C=C1CCC2C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C1COC1=C(OC)C=C2C=CC(=O)OC2=C1OC	3633.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pectachol GC-MS (Non-derivatized) - 70eV, Positive	splash10-06vu-0426900000-2af2d35e51499eb56055	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pectachol GC-MS (1 TMS) - 70eV, Positive	splash10-009b-2092710000-c29e7b0937c378a5eb07	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pectachol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pectachol 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 - Pectachol 10V, Positive-QTOF	splash10-004l-0020900000-55e138b0faecf4eff927	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pectachol 20V, Positive-QTOF	splash10-0fi3-1244900000-28f1f2020dc2673c7c89	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pectachol 40V, Positive-QTOF	splash10-0fkc-2961000000-88c55e709991db43de2f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pectachol 10V, Negative-QTOF	splash10-006x-0032900000-4141f1e985524f3eb00b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pectachol 20V, Negative-QTOF	splash10-006x-0553900000-1b7332892f804a02c083	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pectachol 40V, Negative-QTOF	splash10-0a6s-2930000000-9a948118061f79280a19	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pectachol 10V, Negative-QTOF	splash10-0006-0000900000-88307fb6e2d16f574fbb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pectachol 20V, Negative-QTOF	splash10-0a4l-0293800000-62cf3a34f74447618342	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pectachol 40V, Negative-QTOF	splash10-0a4i-2590000000-2c4db905fbfe09d938be	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pectachol 10V, Positive-QTOF	splash10-006x-0040900000-ac40fcec2b09312d348c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pectachol 20V, Positive-QTOF	splash10-00di-2695300000-fd4469d40acb07118e5a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pectachol 40V, Positive-QTOF	splash10-060r-5391000000-b253c0d645807a51cba5	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB018562

KNApSAcK ID

C00057571

Chemspider ID

35014734

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78178168

PDB ID

Not Available

ChEBI ID

175561

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1873941

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 Pectachol (HMDB0039064)

MOL for HMDB0039064 (Pectachol)

3D MOL for HMDB0039064 (Pectachol)

3D SDF for HMDB0039064 (Pectachol)

3D-SDF for HMDB0039064 (Pectachol)

PDB for HMDB0039064 (Pectachol)

3D PDB for HMDB0039064 (Pectachol)

SMILES for HMDB0039064 (Pectachol)

INCHI for HMDB0039064 (Pectachol)

Structure for HMDB0039064 (Pectachol)

3D Structure for HMDB0039064 (Pectachol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra