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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-15 18:11:19 UTC

Update Date

2021-09-14 14:59:37 UTC

HMDB ID

HMDB0060629

Secondary Accession Numbers

HMDB60629

Metabolite Identification

Common Name

Hydroxydesmthyl doxepin glucuronide

Description

Hydroxydesmthyl doxepin glucuronide is a metabolite of doxepin. Doxepin is a psychotropic agent with tricyclic antidepressant and anxiolytic properties, known under many brand-names such as Aponal, the original preparation by Boehringer-Mannheim, now part of the Roche group; Adapine, Doxal, Deptran, Sinquan and Sinequan. As doxepin hydrochloride, it is the active ingredient in cream-based preparations (Zonalon and Xepin) for the treatment of dermatological itch. (Wikipedia)

Structure

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


  Mrv0541 07041309342D          

 34 37  0  0  0  0            999 V2000
    5.2326    3.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326    2.8070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9471    2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181    2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181    1.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    1.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -1.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -1.4753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625    0.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031    3.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062    3.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6927    2.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0729    1.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2864    2.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156    3.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0833    2.8740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563    1.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4937    3.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072    4.5416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3313    3.7447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
  8 22  1  0  0  0  0
 16 23  1  0  0  0  0
 26 23  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END

HMDB0060700
     RDKit          3D
(E)-2-Hydroxydoxepin glucuronide
 63 66  0  0  0  0  0  0  0  0999 V2000
   -4.9952    3.5006   -1.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2094    2.4384   -0.7862 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0747    2.8042    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0216    1.8509   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2255    1.0648   -1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208    0.4965   -0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8503   -0.7755   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9788   -1.6685   -0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3969   -1.2944   -2.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5031   -1.9569   -2.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1250   -2.9599   -1.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6286   -3.2881   -0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5360   -2.6439   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0564   -3.0784    1.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682   -3.1612    1.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5920   -2.3149    1.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007   -2.5963    1.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7119   -1.7891    1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313   -0.7384    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394    0.0140    0.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217   -0.0748    0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3287    1.1695    1.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5021    1.1661    1.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7487    2.5219    2.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7801    2.7514    3.2041 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    3.5283    2.2492 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6985    0.8192    1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8474    1.8486    0.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3949   -0.4724    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4631   -0.7355   -0.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0787   -0.2914   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240   -1.4667   -1.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4175   -0.4317   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188   -1.2491    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9330    3.8531   -1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6846    4.3488   -1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2656    3.1429   -2.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4757    2.8537    1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7667    1.9280    0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6210    3.7426    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3101    1.2095    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208    2.6541    0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795    2.0357   -1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7724    0.9139   -2.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021    1.1254   -0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8303   -0.6159   -2.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9121   -1.7241   -3.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9954   -3.4733   -2.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1076   -4.0736    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5207   -2.3561    1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722   -4.0874    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6554   -3.4098    2.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -2.0888    1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323   -0.8683    1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4727    0.4659    2.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086    3.4402    1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5645    0.6935    1.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2061    1.5235   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3174   -1.3112    1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8765   -1.6193   -0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2234    0.5849   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364   -2.2458   -0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3208    0.3704   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 23 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 19 33  1  0
 33 34  2  0
 34  7  1  0
 13  8  1  0
 34 16  1  0
 31 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 14 50  1  0
 14 51  1  0
 17 52  1  0
 18 53  1  0
 21 54  1  0
 23 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
M  END


  Mrv0541 07041309342D          

 34 37  0  0  0  0            999 V2000
    5.2326    3.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326    2.8070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9471    2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181    2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181    1.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    1.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -1.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -1.4753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625    0.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031    3.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062    3.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6927    2.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0729    1.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2864    2.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156    3.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0833    2.8740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563    1.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4937    3.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072    4.5416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3313    3.7447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
  9 19  1  0  0  0  0
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 21 22  2  0  0  0  0
  8 22  1  0  0  0  0
 16 23  1  0  0  0  0
 26 23  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060629

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)CC\C=C1/C2=C(COC3=C1C=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C3)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C25H29NO8/c1-26(2)11-5-8-17-16-7-4-3-6-14(16)13-32-19-10-9-15(12-18(17)19)33-25-22(29)20(27)21(28)23(34-25)24(30)31/h3-4,6-10,12,20-23,25,27-29H,5,11,13H2,1-2H3,(H,30,31)/b17-8+

> <INCHI_KEY>
RECOUBTVNVWWDB-CAOOACKPSA-N

> <FORMULA>
C25H29NO8

> <MOLECULAR_WEIGHT>
471.4997

> <EXACT_MASS>
471.189316909

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
48.969017849967756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[(2E)-2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
-1.1424697496212692

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.218204884829003

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.699911615992998

> <JCHEM_PKA_STRONGEST_BASIC>
9.759221483718559

> <JCHEM_POLAR_SURFACE_AREA>
128.92

> <JCHEM_REFRACTIVITY>
132.2375

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[(2E)-2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060700
     RDKit          3D
(E)-2-Hydroxydoxepin glucuronide
 63 66  0  0  0  0  0  0  0  0999 V2000
   -4.9952    3.5006   -1.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2094    2.4384   -0.7862 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0747    2.8042    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0216    1.8509   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2255    1.0648   -1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208    0.4965   -0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8503   -0.7755   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9788   -1.6685   -0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3969   -1.2944   -2.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5031   -1.9569   -2.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1250   -2.9599   -1.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6286   -3.2881   -0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5360   -2.6439   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0564   -3.0784    1.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682   -3.1612    1.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5920   -2.3149    1.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007   -2.5963    1.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7119   -1.7891    1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313   -0.7384    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394    0.0140    0.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217   -0.0748    0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3287    1.1695    1.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5021    1.1661    1.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7487    2.5219    2.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7801    2.7514    3.2041 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    3.5283    2.2492 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6985    0.8192    1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8474    1.8486    0.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3949   -0.4724    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4631   -0.7355   -0.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0787   -0.2914   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240   -1.4667   -1.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4175   -0.4317   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188   -1.2491    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9330    3.8531   -1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6846    4.3488   -1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2656    3.1429   -2.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4757    2.8537    1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7667    1.9280    0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6210    3.7426    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3101    1.2095    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208    2.6541    0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795    2.0357   -1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7724    0.9139   -2.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021    1.1254   -0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8303   -0.6159   -2.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9121   -1.7241   -3.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9954   -3.4733   -2.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1076   -4.0736    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5207   -2.3561    1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722   -4.0874    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6554   -3.4098    2.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -2.0888    1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323   -0.8683    1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4727    0.4659    2.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086    3.4402    1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5645    0.6935    1.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2061    1.5235   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3174   -1.3112    1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8765   -1.6193   -0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2234    0.5849   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364   -2.2458   -0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3208    0.3704   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 23 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 19 33  1  0
 33 34  2  0
 34  7  1  0
 13  8  1  0
 34 16  1  0
 31 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 14 50  1  0
 14 51  1  0
 17 52  1  0
 18 53  1  0
 21 54  1  0
 23 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
M  END

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0       9.768   6.780   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       9.768   5.240   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      11.101   4.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.434   4.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.434   2.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.100   2.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.100   0.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.488  -0.049   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.830  -1.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.870  -2.754   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.330  -2.754   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.370  -1.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.713  -0.049   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.584   0.999   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.112   0.545   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.983   1.592   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.770  -0.956   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.898  -2.004   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.302  -2.004   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.431  -0.956   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.088   0.545   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.617   0.999   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.382   3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.179   6.055   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.692   5.657   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.293   4.169   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.869   3.479   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.268   4.966   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.949   7.389   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.755   5.365   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.958   2.390   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.922   6.990   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.320   8.478   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.618   6.990   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   22                                                  
CONECT    9    8   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12    7   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   23                                                       
CONECT   17   15   18                                                       
CONECT   18   17   12                                                       
CONECT   19    9   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    8                                                       
CONECT   23   16   26   27                                                  
CONECT   24   25   28   29                                                  
CONECT   25   24   26   32                                                  
CONECT   26   23   25                                                       
CONECT   27   23   28   31                                                  
CONECT   28   27   24   30                                                  
CONECT   29   24                                                            
CONECT   30   28                                                            
CONECT   31   27                                                            
CONECT   32   25   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0060700
HETATM    1  C1  UNL     1      -4.995   3.501  -1.721  1.00  0.00           C  
HETATM    2  N1  UNL     1      -5.209   2.438  -0.786  1.00  0.00           N  
HETATM    3  C2  UNL     1      -6.075   2.804   0.319  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.022   1.851  -0.241  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.226   1.065  -1.307  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.021   0.497  -0.748  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.850  -0.776  -0.530  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.979  -1.668  -0.899  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.397  -1.294  -2.135  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.503  -1.957  -2.630  1.00  0.00           C  
HETATM   11  C10 UNL     1      -5.125  -2.960  -1.862  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.629  -3.288  -0.603  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.536  -2.644  -0.092  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.056  -3.078   1.236  1.00  0.00           C  
HETATM   15  O1  UNL     1      -1.668  -3.161   1.398  1.00  0.00           O  
HETATM   16  C14 UNL     1      -0.592  -2.315   1.046  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.601  -2.596   1.646  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.712  -1.789   1.333  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.631  -0.738   0.451  1.00  0.00           C  
HETATM   20  O2  UNL     1       2.739   0.014   0.184  1.00  0.00           O  
HETATM   21  C18 UNL     1       4.022  -0.075   0.679  1.00  0.00           C  
HETATM   22  O3  UNL     1       4.329   1.170   1.265  1.00  0.00           O  
HETATM   23  C19 UNL     1       5.502   1.166   1.976  1.00  0.00           C  
HETATM   24  C20 UNL     1       5.749   2.522   2.509  1.00  0.00           C  
HETATM   25  O4  UNL     1       6.780   2.751   3.204  1.00  0.00           O  
HETATM   26  O5  UNL     1       4.860   3.528   2.249  1.00  0.00           O  
HETATM   27  C21 UNL     1       6.698   0.819   1.114  1.00  0.00           C  
HETATM   28  O6  UNL     1       6.847   1.849   0.186  1.00  0.00           O  
HETATM   29  C22 UNL     1       6.395  -0.472   0.385  1.00  0.00           C  
HETATM   30  O7  UNL     1       7.463  -0.735  -0.458  1.00  0.00           O  
HETATM   31  C23 UNL     1       5.079  -0.291  -0.382  1.00  0.00           C  
HETATM   32  O8  UNL     1       4.824  -1.467  -1.045  1.00  0.00           O  
HETATM   33  C24 UNL     1       0.418  -0.432  -0.176  1.00  0.00           C  
HETATM   34  C25 UNL     1      -0.619  -1.249   0.170  1.00  0.00           C  
HETATM   35  H1  UNL     1      -3.933   3.853  -1.698  1.00  0.00           H  
HETATM   36  H2  UNL     1      -5.685   4.349  -1.492  1.00  0.00           H  
HETATM   37  H3  UNL     1      -5.266   3.143  -2.738  1.00  0.00           H  
HETATM   38  H4  UNL     1      -5.476   2.854   1.272  1.00  0.00           H  
HETATM   39  H5  UNL     1      -6.767   1.928   0.487  1.00  0.00           H  
HETATM   40  H6  UNL     1      -6.621   3.743   0.170  1.00  0.00           H  
HETATM   41  H7  UNL     1      -4.310   1.210   0.598  1.00  0.00           H  
HETATM   42  H8  UNL     1      -3.421   2.654   0.190  1.00  0.00           H  
HETATM   43  H9  UNL     1      -2.779   2.036  -1.829  1.00  0.00           H  
HETATM   44  H10 UNL     1      -3.772   0.914  -2.192  1.00  0.00           H  
HETATM   45  H11 UNL     1      -1.202   1.125  -0.452  1.00  0.00           H  
HETATM   46  H12 UNL     1      -2.830  -0.616  -2.710  1.00  0.00           H  
HETATM   47  H13 UNL     1      -4.912  -1.724  -3.605  1.00  0.00           H  
HETATM   48  H14 UNL     1      -5.995  -3.473  -2.263  1.00  0.00           H  
HETATM   49  H15 UNL     1      -5.108  -4.074   0.006  1.00  0.00           H  
HETATM   50  H16 UNL     1      -3.521  -2.356   1.971  1.00  0.00           H  
HETATM   51  H17 UNL     1      -3.472  -4.087   1.446  1.00  0.00           H  
HETATM   52  H18 UNL     1       0.655  -3.410   2.326  1.00  0.00           H  
HETATM   53  H19 UNL     1       2.609  -2.089   1.857  1.00  0.00           H  
HETATM   54  H20 UNL     1       4.132  -0.868   1.409  1.00  0.00           H  
HETATM   55  H21 UNL     1       5.473   0.466   2.847  1.00  0.00           H  
HETATM   56  H22 UNL     1       4.209   3.440   1.499  1.00  0.00           H  
HETATM   57  H23 UNL     1       7.565   0.694   1.766  1.00  0.00           H  
HETATM   58  H24 UNL     1       7.206   1.524  -0.677  1.00  0.00           H  
HETATM   59  H25 UNL     1       6.317  -1.311   1.110  1.00  0.00           H  
HETATM   60  H26 UNL     1       7.877  -1.619  -0.289  1.00  0.00           H  
HETATM   61  H27 UNL     1       5.223   0.585  -1.036  1.00  0.00           H  
HETATM   62  H28 UNL     1       5.336  -2.246  -0.678  1.00  0.00           H  
HETATM   63  H29 UNL     1       0.321   0.370  -0.890  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    4
CONECT    3   38   39   40
CONECT    4    5   41   42
CONECT    5    6   43   44
CONECT    6    7    7   45
CONECT    7    8   34
CONECT    8    9    9   13
CONECT    9   10   46
CONECT   10   11   11   47
CONECT   11   12   48
CONECT   12   13   13   49
CONECT   13   14
CONECT   14   15   50   51
CONECT   15   16
CONECT   16   17   17   34
CONECT   17   18   52
CONECT   18   19   19   53
CONECT   19   20   33
CONECT   20   21
CONECT   21   22   31   54
CONECT   22   23
CONECT   23   24   27   55
CONECT   24   25   25   26
CONECT   26   56
CONECT   27   28   29   57
CONECT   28   58
CONECT   29   30   31   59
CONECT   30   60
CONECT   31   32   61
CONECT   32   62
CONECT   33   34   34   63
END

HMDB0060700
     RDKit          3D
(E)-2-Hydroxydoxepin glucuronide
 63 66  0  0  0  0  0  0  0  0999 V2000
   -4.9952    3.5006   -1.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2094    2.4384   -0.7862 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0747    2.8042    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0216    1.8509   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2255    1.0648   -1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208    0.4965   -0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8503   -0.7755   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9788   -1.6685   -0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3969   -1.2944   -2.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5031   -1.9569   -2.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1250   -2.9599   -1.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6286   -3.2881   -0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5360   -2.6439   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0564   -3.0784    1.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682   -3.1612    1.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5920   -2.3149    1.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007   -2.5963    1.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7119   -1.7891    1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313   -0.7384    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394    0.0140    0.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217   -0.0748    0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3287    1.1695    1.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5021    1.1661    1.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7487    2.5219    2.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7801    2.7514    3.2041 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    3.5283    2.2492 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6985    0.8192    1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8474    1.8486    0.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3949   -0.4724    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4631   -0.7355   -0.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0787   -0.2914   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240   -1.4667   -1.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4175   -0.4317   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188   -1.2491    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9330    3.8531   -1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6846    4.3488   -1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2656    3.1429   -2.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4757    2.8537    1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7667    1.9280    0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6210    3.7426    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3101    1.2095    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208    2.6541    0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795    2.0357   -1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7724    0.9139   -2.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021    1.1254   -0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8303   -0.6159   -2.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9121   -1.7241   -3.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9954   -3.4733   -2.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1076   -4.0736    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5207   -2.3561    1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722   -4.0874    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6554   -3.4098    2.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -2.0888    1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323   -0.8683    1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4727    0.4659    2.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086    3.4402    1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5645    0.6935    1.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2061    1.5235   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3174   -1.3112    1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8765   -1.6193   -0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2234    0.5849   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364   -2.2458   -0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3208    0.3704   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 23 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 19 33  1  0
 33 34  2  0
 34  7  1  0
 13  8  1  0
 34 16  1  0
 31 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 14 50  1  0
 14 51  1  0
 17 52  1  0
 18 53  1  0
 21 54  1  0
 23 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₂₉NO₈

Average Molecular Weight

471.4997

Monoisotopic Molecular Weight

471.189316909

IUPAC Name

6-{[(2E)-2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{[(2E)-2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CN(C)CC\C=C1/C2=C(COC3=C1C=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C3)C=CC=C2

InChI Identifier

InChI=1S/C25H29NO8/c1-26(2)11-5-8-17-16-7-4-3-6-14(16)13-32-19-10-9-15(12-18(17)19)33-25-22(29)20(27)21(28)23(34-25)24(30)31/h3-4,6-10,12,20-23,25,27-29H,5,11,13H2,1-2H3,(H,30,31)/b17-8+

InChI Key

RECOUBTVNVWWDB-CAOOACKPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzoxepines. Dibenzoxepines are compounds containing a dibenzoxepine moiety, which consists of two benzene connected by an oxazepine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxepines

Sub Class

Dibenzoxepines

Direct Parent

Dibenzoxepines

Alternative Parents

Substituents

Dibenzoxepine
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Alkyl aryl ether
Beta-hydroxy acid
Hydroxy acid
Benzenoid
Monosaccharide
Pyran
Oxane
Amino acid or derivatives
Amino acid
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Oxacycle
Acetal
Carboxylic acid derivative
Carboxylic acid
Ether
Organooxygen compound
Organopnictogen compound
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Amine
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060700)

Organ

Kidney (HMDB: HMDB0060700)
Liver (HMDB: HMDB0060700)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060700)

Cellular substructure

Cytoplasm (HMDB: HMDB0060700)

Source

Endogenous

Endogenous (HMDB: HMDB0060700)

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
Water Solubility	0.45 g/L	ALOGPS
logP	1.84	ALOGPS
logP	-1.1	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	2.7	ChemAxon
pKa (Strongest Basic)	9.76	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	128.92 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	132.24 m³·mol⁻¹	ChemAxon
Polarizability	48.97 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DarkChem	[M+H]+	212.543	31661259
DarkChem	[M-H]-	207.748	31661259
DeepCCS	[M+H]+	209.529	30932474
DeepCCS	[M-H]-	207.133	30932474
DeepCCS	[M-2H]-	240.016	30932474
DeepCCS	[M+Na]+	215.994	30932474
AllCCS	[M+H]+	212.6	32859911
AllCCS	[M+H-H2O]+	210.6	32859911
AllCCS	[M+NH4]+	214.5	32859911
AllCCS	[M+Na]+	215.0	32859911
AllCCS	[M-H]-	207.7	32859911
AllCCS	[M+Na-2H]-	208.6	32859911
AllCCS	[M+HCOO]-	209.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.76 minutes	32390414
Predicted by Siyang on May 30, 2022	11.1847 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.0 minutes	32390414

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydroxydesmthyl doxepin glucuronide	CN(C)CC\C=C1/C2=C(COC3=C1C=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C3)C=CC=C2	5277.2	Standard polar	33892256
Hydroxydesmthyl doxepin glucuronide	CN(C)CC\C=C1/C2=C(COC3=C1C=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C3)C=CC=C2	3718.5	Standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide	CN(C)CC\C=C1/C2=C(COC3=C1C=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C3)C=CC=C2	3983.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hydroxydesmthyl doxepin glucuronide,1TMS,isomer #1	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)C=C12	3801.2	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,1TMS,isomer #1	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)C=C12	3801.2	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,1TMS,isomer #2	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)C=C12	3828.0	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,1TMS,isomer #2	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)C=C12	3828.0	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,1TMS,isomer #3	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)C=C12	3834.7	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,1TMS,isomer #3	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)C=C12	3834.7	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,1TMS,isomer #4	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O)C=C12	3804.5	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,1TMS,isomer #4	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O)C=C12	3804.5	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,2TMS,isomer #1	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C=C12	3742.5	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,2TMS,isomer #1	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C=C12	3742.5	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,2TMS,isomer #2	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C12	3777.5	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,2TMS,isomer #2	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C12	3777.5	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,2TMS,isomer #3	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C12	3786.6	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,2TMS,isomer #3	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C12	3786.6	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,2TMS,isomer #4	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C=C12	3747.3	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,2TMS,isomer #4	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C=C12	3747.3	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,2TMS,isomer #5	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12	3785.3	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,2TMS,isomer #5	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12	3785.3	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,2TMS,isomer #6	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C=C12	3764.4	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,2TMS,isomer #6	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C=C12	3764.4	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,3TMS,isomer #1	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C12	3735.3	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,3TMS,isomer #1	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C12	3735.3	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,3TMS,isomer #2	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C12	3756.3	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,3TMS,isomer #2	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C12	3756.3	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,3TMS,isomer #3	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12	3770.7	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,3TMS,isomer #3	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12	3770.7	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,3TMS,isomer #4	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12	3726.9	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,3TMS,isomer #4	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12	3726.9	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,4TMS,isomer #1	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12	3749.8	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,4TMS,isomer #1	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12	3749.8	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,1TBDMS,isomer #1	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C12	4054.3	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,1TBDMS,isomer #1	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C12	4054.3	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,1TBDMS,isomer #2	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C12	4080.3	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,1TBDMS,isomer #2	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C12	4080.3	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,1TBDMS,isomer #3	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C12	4092.8	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,1TBDMS,isomer #3	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C12	4092.8	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,1TBDMS,isomer #4	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C=C12	4056.9	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,1TBDMS,isomer #4	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C=C12	4056.9	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,2TBDMS,isomer #1	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C12	4207.3	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,2TBDMS,isomer #1	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C12	4207.3	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,2TBDMS,isomer #2	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C12	4228.3	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,2TBDMS,isomer #2	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C12	4228.3	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,2TBDMS,isomer #3	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C12	4236.5	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,2TBDMS,isomer #3	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C12	4236.5	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,2TBDMS,isomer #4	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C12	4209.8	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,2TBDMS,isomer #4	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C12	4209.8	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,2TBDMS,isomer #5	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C12	4242.8	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,2TBDMS,isomer #5	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C12	4242.8	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,2TBDMS,isomer #6	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C12	4228.4	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,2TBDMS,isomer #6	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C12	4228.4	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,3TBDMS,isomer #1	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C12	4375.3	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,3TBDMS,isomer #1	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C12	4375.3	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,3TBDMS,isomer #2	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C12	4412.5	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,3TBDMS,isomer #2	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C12	4412.5	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,3TBDMS,isomer #3	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C12	4399.0	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,3TBDMS,isomer #3	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C12	4399.0	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,3TBDMS,isomer #4	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C12	4376.3	Semi standard non polar	33892256
Hydroxydesmthyl doxepin glucuronide,3TBDMS,isomer #4	CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C12	4376.3	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 - Hydroxydesmthyl doxepin glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9104200000-45cfe30b22a906bdd0c5	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxydesmthyl doxepin glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-00di-9152037000-6df8bbf545417cdd2d18	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxydesmthyl doxepin glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxydesmthyl doxepin glucuronide 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 - Hydroxydesmthyl doxepin glucuronide 10V, Positive-QTOF	splash10-0f6t-0090800000-09b12b174469f3725e34	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxydesmthyl doxepin glucuronide 20V, Positive-QTOF	splash10-000t-1090000000-f6a1bef96ec53447fe0f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxydesmthyl doxepin glucuronide 40V, Positive-QTOF	splash10-06xt-4290000000-d4cb7c0c32d7f6657d31	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxydesmthyl doxepin glucuronide 10V, Negative-QTOF	splash10-00dl-1140900000-71b2dc18f01f3c87dc79	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxydesmthyl doxepin glucuronide 20V, Negative-QTOF	splash10-0006-2290300000-a4ba36b88b02e88ce14c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxydesmthyl doxepin glucuronide 40V, Negative-QTOF	splash10-01ox-3190000000-a23274c9b76642fb358a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxydesmthyl doxepin glucuronide 10V, Positive-QTOF	splash10-0fft-0140900000-a3475078ebfab87302df	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxydesmthyl doxepin glucuronide 20V, Positive-QTOF	splash10-0f6t-0249800000-c9512153239198a2ceae	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxydesmthyl doxepin glucuronide 40V, Positive-QTOF	splash10-0bwa-8966300000-8574519d1b38070a8dc7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxydesmthyl doxepin glucuronide 10V, Negative-QTOF	splash10-00di-0020900000-101127d40c2fa701236c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxydesmthyl doxepin glucuronide 20V, Negative-QTOF	splash10-00dl-4162900000-bcd1b7cc3603066a4d49	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxydesmthyl doxepin glucuronide 40V, Negative-QTOF	splash10-0006-2090100000-13b1baba289b97f09195	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Name	SMPDB/PathBank	KEGG
Doxepin Metabolism Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131769921

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 Hydroxydesmthyl doxepin glucuronide (HMDB0060629)

MOL for HMDB0060629 (Hydroxydesmthyl doxepin glucuronide)

3D MOL for HMDB0060629 (Hydroxydesmthyl doxepin glucuronide)

3D SDF for HMDB0060629 (Hydroxydesmthyl doxepin glucuronide)

3D-SDF for HMDB0060629 (Hydroxydesmthyl doxepin glucuronide)

PDB for HMDB0060629 (Hydroxydesmthyl doxepin glucuronide)

3D PDB for HMDB0060629 (Hydroxydesmthyl doxepin glucuronide)

SMILES for HMDB0060629 (Hydroxydesmthyl doxepin glucuronide)

INCHI for HMDB0060629 (Hydroxydesmthyl doxepin glucuronide)

Structure for HMDB0060629 (Hydroxydesmthyl doxepin glucuronide)

3D Structure for HMDB0060629 (Hydroxydesmthyl doxepin glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra