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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 11:06:42 UTC

Update Date

2021-09-24 11:06:42 UTC

HMDB ID

HMDB0304611

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cowanin

Description

1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,6,8-trihydroxy-2-methoxy-7-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one belongs to the class of organic compounds known as 8-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 8-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group. Based on a literature review very few articles have been published on 1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,6,8-trihydroxy-2-methoxy-7-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one.

Structure

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


  Mrv1652309272007312D          

 35 37  0  0  0  0            999 V2000
 2503.3664 2500.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.6522 2500.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.6522 2499.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.9381 2499.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.2237 2499.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.5117 2499.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.7976 2499.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.0833 2499.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.7976 2500.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.3664 2499.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.9360 2500.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 2504.7925 2501.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 2504.7925 2503.2825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 23 35  1  0  0  0  0
 34 24  1  0  0  0  0
 31 26  2  0  0  0  0
 29 32  2  0  0  0  0
M  END

HMDB0304611
     RDKit          3D
Cowanin
 69 71  0  0  0  0  0  0  0  0999 V2000
   -3.4104    1.9688   -4.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3842    1.7638   -2.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309272007312D          

 35 37  0  0  0  0            999 V2000
 2503.3664 2500.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.6522 2500.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.6522 2499.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.9381 2499.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.2237 2499.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.5117 2499.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.7976 2499.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.0833 2499.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.7976 2500.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.3664 2499.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.9360 2500.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.5076 2500.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0304611

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C\C=C(/C)CCC=C(C)C)C2=C(OC3=CC(O)=C(CC=C(C)C)C(O)=C3C2=O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O6/c1-16(2)8-7-9-18(5)11-13-20-25-23(15-22(31)29(20)34-6)35-24-14-21(30)19(12-10-17(3)4)27(32)26(24)28(25)33/h8,10-11,14-15,30-32H,7,9,12-13H2,1-6H3/b18-11+

> <INCHI_KEY>
GVDDDYKLKUMEGV-WOJGMQOQSA-N

> <FORMULA>
C29H34O6

> <MOLECULAR_WEIGHT>
478.585

> <EXACT_MASS>
478.235538815

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
53.74641456263117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,6,8-trihydroxy-2-methoxy-7-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

> <ALOGPS_LOGP>
5.79

> <JCHEM_LOGP>
7.658121263333332

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.943402515536937

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.236240834785226

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7381174083202393

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
141.51039999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,6,8-trihydroxy-2-methoxy-7-(3-methylbut-2-en-1-yl)xanthen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304611
     RDKit          3D
Cowanin
 69 71  0  0  0  0  0  0  0  0999 V2000
   -3.4104    1.9688   -4.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3842    1.7638   -2.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365    1.9960   -1.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0373    3.2342   -1.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9919    4.2284   -1.6698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291    3.4383   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137    2.4400   -0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    2.6964    0.3094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9626    1.7464    0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0726    2.0485    1.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0029    1.0826    1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    1.4167    2.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -0.1834    1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024   -1.2549    1.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1266   -1.0963    0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3591   -0.9829    0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5443   -0.8247    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6035   -1.0202    2.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846   -0.5227    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731   -1.7653   -0.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453    0.4724    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7337    0.1968   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5737   -0.9255   -1.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967    1.1857   -0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3108    0.9478   -1.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6686   -0.3433   -2.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075   -0.8951   -1.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898   -2.0855   -1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651   -3.0872   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0527   -2.4885   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0561   -1.4603    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5617   -0.3727    0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1887   -0.1315    2.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3547   -0.9420    2.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7160    0.9562    2.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9968    1.1462   -4.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108    1.9778   -4.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9640    2.9226   -4.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8152    5.1374   -1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7729    4.4316   -0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1391    3.0672    1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1690    2.3530    2.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4319   -2.2317    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -1.1911    2.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9907   -1.0715   -0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7210    0.2670   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3713   -1.4054   -0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4715   -1.1729    0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3712   -0.0387    2.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6718   -1.2207    2.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0394   -1.8685    2.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843   -2.2628   -0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9195   -1.0918   -2.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1303   -0.0751   -3.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6993   -0.2372   -1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1689   -4.1191   -1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2747   -2.9677   -2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533   -2.9018   -0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5545   -3.3220   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6405   -2.9747    0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4973   -1.0651   -0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9350   -1.9959    0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7127    0.2177    0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0788   -2.0105    2.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7925   -0.5922    3.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1838   -0.8997    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9084    0.6805    4.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2229    1.9200    2.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6319    1.1581    2.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 13 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  3
 33 34  1  0
 33 35  1  0
 25  3  1  0
 24  7  1  0
 21  9  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  6 40  1  0
 10 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 17 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 18 51  1  0
 20 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 29 56  1  0
 29 57  1  0
 29 58  1  0
 30 59  1  0
 30 60  1  0
 31 61  1  0
 31 62  1  0
 32 63  1  0
 34 64  1  0
 34 65  1  0
 34 66  1  0
 35 67  1  0
 35 68  1  0
 35 69  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    4672.9514668.176   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    4671.6184667.404   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    4671.6184665.865   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    4670.2844665.097   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    4668.9514665.865   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4667.6224665.097   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    4666.2894665.865   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    4664.9564665.097   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    4666.2894667.404   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    4672.9514665.097   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    4670.2804668.176   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    4667.6144668.176   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    4664.9444672.794   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0    4664.9444669.715   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    4663.6114670.483   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    4662.2784669.715   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    4660.9454670.483   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    4662.2784668.176   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0    4675.6134669.715   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0    4676.9464670.483   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0    4675.6134672.794   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0    4674.2824670.483   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    4672.9484669.713   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    4672.9484672.794   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    4674.2824672.023   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    4667.6124669.713   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    4666.2774670.483   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    4666.2774672.023   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    4667.6124672.794   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    4670.2804669.713   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    4668.9464670.483   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    4668.9464672.024   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0    4670.2804672.794   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0    4671.6144672.024   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    4671.6144670.483   0.000  0.00  0.00           C+0
CONECT    1    2   23                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    3                                                            
CONECT   11   30                                                            
CONECT   12   26                                                            
CONECT   13   28                                                            
CONECT   14   15   27                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   20   22                                                       
CONECT   20   19                                                            
CONECT   21   25                                                            
CONECT   22   23   25   19                                                  
CONECT   23   22    1   35                                                  
CONECT   24   25   34                                                       
CONECT   25   24   22   21                                                  
CONECT   26   27   12   31                                                  
CONECT   27   26   28   14                                                  
CONECT   28   27   29   13                                                  
CONECT   29   28   32                                                       
CONECT   30   31   35   11                                                  
CONECT   31   30   32   26                                                  
CONECT   32   31   33   29                                                  
CONECT   33   32   34                                                       
CONECT   34   35   33   24                                                  
CONECT   35   30   34   23                                                  
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

COMPND    HMDB0304611
HETATM    1  C1  UNL     1      -3.410   1.969  -4.125  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.384   1.764  -2.744  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.237   1.996  -1.958  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.037   3.234  -1.418  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.992   4.228  -1.670  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.929   3.438  -0.666  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.014   2.440  -0.423  1.00  0.00           C  
HETATM    8  O3  UNL     1       1.066   2.696   0.309  1.00  0.00           O  
HETATM    9  C6  UNL     1       1.963   1.746   0.537  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.073   2.048   1.320  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.003   1.083   1.563  1.00  0.00           C  
HETATM   12  O4  UNL     1       5.112   1.417   2.356  1.00  0.00           O  
HETATM   13  C9  UNL     1       3.899  -0.183   1.070  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.902  -1.255   1.318  1.00  0.00           C  
HETATM   15  C11 UNL     1       6.127  -1.096   0.508  1.00  0.00           C  
HETATM   16  C12 UNL     1       7.359  -0.983   0.977  1.00  0.00           C  
HETATM   17  C13 UNL     1       8.544  -0.825   0.089  1.00  0.00           C  
HETATM   18  C14 UNL     1       7.603  -1.020   2.432  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.785  -0.523   0.272  1.00  0.00           C  
HETATM   20  O5  UNL     1       2.673  -1.765  -0.218  1.00  0.00           O  
HETATM   21  C16 UNL     1       1.845   0.472   0.034  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.734   0.197  -0.741  1.00  0.00           C  
HETATM   23  O6  UNL     1       0.574  -0.926  -1.221  1.00  0.00           O  
HETATM   24  C18 UNL     1      -0.197   1.186  -0.976  1.00  0.00           C  
HETATM   25  C19 UNL     1      -1.311   0.948  -1.741  1.00  0.00           C  
HETATM   26  C20 UNL     1      -1.669  -0.343  -2.389  1.00  0.00           C  
HETATM   27  C21 UNL     1      -2.807  -0.895  -1.576  1.00  0.00           C  
HETATM   28  C22 UNL     1      -2.890  -2.085  -1.046  1.00  0.00           C  
HETATM   29  C23 UNL     1      -1.765  -3.087  -1.227  1.00  0.00           C  
HETATM   30  C24 UNL     1      -4.053  -2.488  -0.202  1.00  0.00           C  
HETATM   31  C25 UNL     1      -5.056  -1.460   0.102  1.00  0.00           C  
HETATM   32  C26 UNL     1      -4.562  -0.373   0.956  1.00  0.00           C  
HETATM   33  C27 UNL     1      -5.189  -0.131   2.096  1.00  0.00           C  
HETATM   34  C28 UNL     1      -6.355  -0.942   2.488  1.00  0.00           C  
HETATM   35  C29 UNL     1      -4.716   0.956   2.976  1.00  0.00           C  
HETATM   36  H1  UNL     1      -3.997   1.146  -4.574  1.00  0.00           H  
HETATM   37  H2  UNL     1      -2.411   1.978  -4.589  1.00  0.00           H  
HETATM   38  H3  UNL     1      -3.964   2.923  -4.298  1.00  0.00           H  
HETATM   39  H4  UNL     1      -2.815   5.137  -1.255  1.00  0.00           H  
HETATM   40  H5  UNL     1      -0.773   4.432  -0.235  1.00  0.00           H  
HETATM   41  H6  UNL     1       3.139   3.067   1.707  1.00  0.00           H  
HETATM   42  H7  UNL     1       5.169   2.353   2.709  1.00  0.00           H  
HETATM   43  H8  UNL     1       4.432  -2.232   1.169  1.00  0.00           H  
HETATM   44  H9  UNL     1       5.185  -1.191   2.399  1.00  0.00           H  
HETATM   45  H10 UNL     1       5.991  -1.071  -0.583  1.00  0.00           H  
HETATM   46  H11 UNL     1       8.721   0.267  -0.139  1.00  0.00           H  
HETATM   47  H12 UNL     1       8.371  -1.405  -0.818  1.00  0.00           H  
HETATM   48  H13 UNL     1       9.471  -1.173   0.589  1.00  0.00           H  
HETATM   49  H14 UNL     1       7.371  -0.039   2.855  1.00  0.00           H  
HETATM   50  H15 UNL     1       8.672  -1.221   2.675  1.00  0.00           H  
HETATM   51  H16 UNL     1       7.039  -1.869   2.869  1.00  0.00           H  
HETATM   52  H17 UNL     1       2.084  -2.263  -0.747  1.00  0.00           H  
HETATM   53  H18 UNL     1      -0.919  -1.092  -2.501  1.00  0.00           H  
HETATM   54  H19 UNL     1      -2.130  -0.075  -3.404  1.00  0.00           H  
HETATM   55  H20 UNL     1      -3.699  -0.237  -1.441  1.00  0.00           H  
HETATM   56  H21 UNL     1      -2.169  -4.119  -1.072  1.00  0.00           H  
HETATM   57  H22 UNL     1      -1.275  -2.968  -2.183  1.00  0.00           H  
HETATM   58  H23 UNL     1      -1.053  -2.902  -0.405  1.00  0.00           H  
HETATM   59  H24 UNL     1      -4.554  -3.322  -0.776  1.00  0.00           H  
HETATM   60  H25 UNL     1      -3.640  -2.975   0.710  1.00  0.00           H  
HETATM   61  H26 UNL     1      -5.497  -1.065  -0.847  1.00  0.00           H  
HETATM   62  H27 UNL     1      -5.935  -1.996   0.577  1.00  0.00           H  
HETATM   63  H28 UNL     1      -3.713   0.218   0.699  1.00  0.00           H  
HETATM   64  H29 UNL     1      -6.079  -2.011   2.619  1.00  0.00           H  
HETATM   65  H30 UNL     1      -6.793  -0.592   3.459  1.00  0.00           H  
HETATM   66  H31 UNL     1      -7.184  -0.900   1.750  1.00  0.00           H  
HETATM   67  H32 UNL     1      -4.908   0.681   4.017  1.00  0.00           H  
HETATM   68  H33 UNL     1      -5.223   1.920   2.682  1.00  0.00           H  
HETATM   69  H34 UNL     1      -3.632   1.158   2.870  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5    6
CONECT    5   39
CONECT    6    7    7   40
CONECT    7    8   24
CONECT    8    9
CONECT    9   10   10   21
CONECT   10   11   41
CONECT   11   12   13   13
CONECT   12   42
CONECT   13   14   19
CONECT   14   15   43   44
CONECT   15   16   16   45
CONECT   16   17   18
CONECT   17   46   47   48
CONECT   18   49   50   51
CONECT   19   20   21   21
CONECT   20   52
CONECT   21   22
CONECT   22   23   23   24
CONECT   24   25   25
CONECT   25   26
CONECT   26   27   53   54
CONECT   27   28   28   55
CONECT   28   29   30
CONECT   29   56   57   58
CONECT   30   31   59   60
CONECT   31   32   61   62
CONECT   32   33   33   63
CONECT   33   34   35
CONECT   34   64   65   66
CONECT   35   67   68   69
END

HMDB0304611
     RDKit          3D
Cowanin
 69 71  0  0  0  0  0  0  0  0999 V2000
   -3.4104    1.9688   -4.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3842    1.7638   -2.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365    1.9960   -1.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0373    3.2342   -1.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9919    4.2284   -1.6698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291    3.4383   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137    2.4400   -0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    2.6964    0.3094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9626    1.7464    0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0726    2.0485    1.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0029    1.0826    1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    1.4167    2.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -0.1834    1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024   -1.2549    1.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1266   -1.0963    0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3591   -0.9829    0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5443   -0.8247    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6035   -1.0202    2.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846   -0.5227    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731   -1.7653   -0.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453    0.4724    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7337    0.1968   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5737   -0.9255   -1.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967    1.1857   -0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3108    0.9478   -1.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6686   -0.3433   -2.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075   -0.8951   -1.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898   -2.0855   -1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651   -3.0872   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0527   -2.4885   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0561   -1.4603    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5617   -0.3727    0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1887   -0.1315    2.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3547   -0.9420    2.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7160    0.9562    2.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9968    1.1462   -4.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108    1.9778   -4.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9640    2.9226   -4.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8152    5.1374   -1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7729    4.4316   -0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1391    3.0672    1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1690    2.3530    2.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4319   -2.2317    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -1.1911    2.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9907   -1.0715   -0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7210    0.2670   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3713   -1.4054   -0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4715   -1.1729    0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3712   -0.0387    2.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6718   -1.2207    2.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0394   -1.8685    2.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843   -2.2628   -0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9195   -1.0918   -2.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1303   -0.0751   -3.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6993   -0.2372   -1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1689   -4.1191   -1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2747   -2.9677   -2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533   -2.9018   -0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5545   -3.3220   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6405   -2.9747    0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4973   -1.0651   -0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9350   -1.9959    0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7127    0.2177    0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0788   -2.0105    2.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7925   -0.5922    3.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1838   -0.8997    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9084    0.6805    4.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2229    1.9200    2.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6319    1.1581    2.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 13 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  3
 33 34  1  0
 33 35  1  0
 25  3  1  0
 24  7  1  0
 21  9  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  6 40  1  0
 10 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 17 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 18 51  1  0
 20 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 29 56  1  0
 29 57  1  0
 29 58  1  0
 30 59  1  0
 30 60  1  0
 31 61  1  0
 31 62  1  0
 32 63  1  0
 34 64  1  0
 34 65  1  0
 34 66  1  0
 35 67  1  0
 35 68  1  0
 35 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₃₄O₆

Average Molecular Weight

478.585

Monoisotopic Molecular Weight

478.235538815

IUPAC Name

1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,6,8-trihydroxy-2-methoxy-7-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

Traditional Name

1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,6,8-trihydroxy-2-methoxy-7-(3-methylbut-2-en-1-yl)xanthen-9-one

CAS Registry Number

Not Available

SMILES

COC1=C(C\C=C(/C)CCC=C(C)C)C2=C(OC3=CC(O)=C(CC=C(C)C)C(O)=C3C2=O)C=C1O

InChI Identifier

InChI=1S/C29H34O6/c1-16(2)8-7-9-18(5)11-13-20-25-23(15-22(31)29(20)34-6)35-24-14-21(30)19(12-10-17(3)4)27(32)26(24)28(25)33/h8,10-11,14-15,30-32H,7,9,12-13H2,1-6H3/b18-11+

InChI Key

GVDDDYKLKUMEGV-WOJGMQOQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 8-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

8-prenylated xanthones

Alternative Parents

Substituents

8-prenylated xanthone
2-prenylated xanthone
Chromone
Aromatic monoterpenoid
Monoterpenoid
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Oxacycle
Ether
Polyol
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Mundu (FooDB: FOOD00897)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.79	ALOGPS
logP	7.66	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	7.24	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	141.51 m³·mol⁻¹	ChemAxon
Polarizability	53.75 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	221.044	32859911
AllCCS	[M+H-H2O]+	218.882	32859911
AllCCS	[M+Na]+	223.601	32859911
AllCCS	[M+NH4]+	223.033	32859911
AllCCS	[M-H]-	207.89	32859911
AllCCS	[M+Na-2H]-	208.674	32859911
AllCCS	[M+HCOO]-	209.715	32859911
DeepCCS	[M+H]+	217.997	30932474
DeepCCS	[M-H]-	215.602	30932474
DeepCCS	[M-2H]-	248.485	30932474
DeepCCS	[M+Na]+	223.997	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cowanin 10V, Positive-QTOF	splash10-004i-0100900000-231b51abfe1cad5206bf	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cowanin 20V, Positive-QTOF	splash10-0ab9-5505900000-d5fa53c408cdd47b3580	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cowanin 40V, Positive-QTOF	splash10-0aor-9102300000-b6eced4421652378f0be	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cowanin 10V, Negative-QTOF	splash10-004i-0000900000-c28af1da78309abd1dac	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cowanin 20V, Negative-QTOF	splash10-004i-0001900000-2b90449001777a6f0b20	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cowanin 40V, Negative-QTOF	splash10-01r7-1714900000-ebc645618b8038b21050	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cowanin 10V, Positive-QTOF	splash10-004i-0001900000-79fe7cb67eb0749d9091	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cowanin 20V, Positive-QTOF	splash10-0zia-1019500000-6da8b9225352b1b57e82	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cowanin 40V, Positive-QTOF	splash10-03xr-3019000000-574d7397a1261dd289dd	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cowanin 10V, Negative-QTOF	splash10-004i-0000900000-ad92523c7692dfcfb629	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cowanin 20V, Negative-QTOF	splash10-004i-0001900000-7e2a807769f31da34e23	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cowanin 40V, Negative-QTOF	splash10-0a6u-0026900000-e34b001f9f30bf4ca25d	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB093562

KNApSAcK ID

C00034821

Chemspider ID

9929522

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

Not Available

Showing metabocard for Cowanin (HMDB0304611)

MOL for HMDB0304611 (Cowanin)

3D MOL for HMDB0304611 (Cowanin)

3D SDF for HMDB0304611 (Cowanin)

3D-SDF for HMDB0304611 (Cowanin)

PDB for HMDB0304611 (Cowanin)

3D PDB for HMDB0304611 (Cowanin)

SMILES for HMDB0304611 (Cowanin)

INCHI for HMDB0304611 (Cowanin)

Structure for HMDB0304611 (Cowanin)

3D Structure for HMDB0304611 (Cowanin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra