Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-22 19:50:46 UTC

Update Date

2021-09-14 15:19:57 UTC

HMDB ID

HMDB0061144

Secondary Accession Numbers

HMDB61144

Metabolite Identification

Common Name

Hydromorphone-3-glucoside

Description

Hydromorphone-3-glucoside is a metabolite of hydromorphone. Hydromorphone, a more common synonym for dihydromorphinone, commonly a hydrochloride (brand names Palladone, Dilaudid, and numerous others) is a very potent centrally acting analgesic drug of the opioid class. It is a derivative of morphine, to be specific, a hydrogenated ketone thereof and, therefore, a semi-synthetic drug. It is, in medical terms, an opioid analgesic and, in legal terms, a narcotic. (Wikipedia)

Structure

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


  Mrv0541 07221312502D          

 34 39  0  0  0  0            999 V2000
    0.3819   -0.5167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4022   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650    0.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7487   -1.2664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2675   -0.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8217   -1.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8156    0.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819    0.8613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6119    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375   -1.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6282   -1.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147    1.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6545   -1.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022    0.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403    0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8318    1.5299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618   -0.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0395   -1.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618   -0.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706   -1.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740    1.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051    0.1419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239    1.2969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706   -2.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851   -3.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851   -3.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706   -4.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2561   -3.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2561   -3.0065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417   -4.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728   -3.8315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706   -5.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995   -4.2440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995   -2.5940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  1  0  0  0
  4 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  1  0  0  0
  8 14  1  0  0  0  0
  8 23  1  6  0  0  0
  9 17  1  0  0  0  0
 11 18  2  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 26 33  1  0  0  0  0
 25 34  1  0  0  0  0
M  END

HMDB0061144
     RDKit          3D
Hydromorphone-3-glucoside
 61 66  0  0  0  0  0  0  0  0999 V2000
   -6.2152    0.2012   -0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8800    0.7666   -0.6728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1594    0.3568   -1.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6594    0.4230   -1.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1913   -0.2719   -0.4662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5308    0.6787    0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714    1.5249    1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756    2.3433    2.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066    2.2810    1.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477    1.4152    1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9972    1.3758    0.9788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8470    0.6129    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7403   -0.1503    0.9654 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3893   -1.0442    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3819   -1.8592    0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644   -2.7714    0.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457   -0.3567   -1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394   -0.8063   -1.2760 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482    1.1437   -0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7133    1.3898    0.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231    1.5869   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4672    2.8994   -0.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671    0.5870    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0636   -0.3926   -0.6682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787   -1.2657   -0.6880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9368   -2.1985    0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1233   -2.5548    0.9221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1831   -2.7765    1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0141   -1.5924    1.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3798   -0.8133    0.2843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2713    0.3651    0.5823 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6371    1.4969    1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5678   -0.1436    0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9498    0.8919   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2147   -0.7145   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4922   -0.6587   -2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4279    1.0521   -2.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2306    0.0238   -2.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963    1.5211   -1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8278    3.0383    2.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281    2.9296    2.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414   -0.1006   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519   -1.7727   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.2074    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597   -2.4241    1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0396   -2.7574    0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4148   -0.4594   -1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2873   -1.4584   -2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015    1.7015   -1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423    1.8208    1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241    1.5432   -1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2858    3.4256   -0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471   -1.7936   -1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7497   -3.2441    0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9640   -3.4848    1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835   -0.9675    2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9359   -1.8804    2.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9455   -1.4802   -0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0791   -0.0385    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9669    1.5972    2.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869    2.4463    0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31  2  1  0
 25  5  1  0
 30  5  1  0
 23  6  1  0
 32  7  1  0
 21 12  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  8 40  1  0
  9 41  1  0
 12 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 25 53  1  6
 28 54  1  0
 28 55  1  0
 29 56  1  0
 29 57  1  0
 30 58  1  6
 31 59  1  1
 32 60  1  0
 32 61  1  0
M  END


  Mrv0541 07221312502D          

 34 39  0  0  0  0            999 V2000
    0.3819   -0.5167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4022   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650    0.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7487   -1.2664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2675   -0.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8217   -1.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8156    0.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819    0.8613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6119    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375   -1.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6282   -1.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147    1.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6545   -1.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022    0.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403    0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8318    1.5299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618   -0.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0395   -1.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618   -0.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706   -1.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740    1.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051    0.1419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239    1.2969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706   -2.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851   -3.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851   -3.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706   -4.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2561   -3.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2561   -3.0065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417   -4.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728   -3.8315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706   -5.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995   -4.2440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995   -2.5940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  1  0  0  0
  4 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  1  0  0  0
  8 14  1  0  0  0  0
  8 23  1  6  0  0  0
  9 17  1  0  0  0  0
 11 18  2  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 26 33  1  0  0  0  0
 25 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061144

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC3=C4C(O[C@H]5C(=O)CC[C@]1([H])[C@@]45CCN2C)=C(OC1OC(CO)C(O)C(O)C1O)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C23H29NO8/c1-24-7-6-23-11-3-4-13(26)21(23)32-20-14(5-2-10(16(20)23)8-12(11)24)30-22-19(29)18(28)17(27)15(9-25)31-22/h2,5,11-12,15,17-19,21-22,25,27-29H,3-4,6-9H2,1H3/t11-,12+,15?,17?,18?,19?,21-,22?,23-/m0/s1

> <INCHI_KEY>
LAZTZBKWNKFJLP-FBSPHTLJSA-N

> <FORMULA>
C23H29NO8

> <MOLECULAR_WEIGHT>
447.4783

> <EXACT_MASS>
447.189316909

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
45.23872340369911

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5R,13R,17R)-4-methyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-trien-14-one

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
-0.4536581816666661

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.196047566392501

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200108854297964

> <JCHEM_PKA_STRONGEST_BASIC>
8.585386018671938

> <JCHEM_POLAR_SURFACE_AREA>
128.92000000000002

> <JCHEM_REFRACTIVITY>
110.4068

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,13R,17R)-4-methyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-trien-14-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061144
     RDKit          3D
Hydromorphone-3-glucoside
 61 66  0  0  0  0  0  0  0  0999 V2000
   -6.2152    0.2012   -0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8800    0.7666   -0.6728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1594    0.3568   -1.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6594    0.4230   -1.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1913   -0.2719   -0.4662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5308    0.6787    0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714    1.5249    1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756    2.3433    2.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066    2.2810    1.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477    1.4152    1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9972    1.3758    0.9788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8470    0.6129    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7403   -0.1503    0.9654 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3893   -1.0442    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3819   -1.8592    0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644   -2.7714    0.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457   -0.3567   -1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394   -0.8063   -1.2760 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482    1.1437   -0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7133    1.3898    0.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231    1.5869   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4672    2.8994   -0.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671    0.5870    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0636   -0.3926   -0.6682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787   -1.2657   -0.6880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9368   -2.1985    0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1233   -2.5548    0.9221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1831   -2.7765    1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0141   -1.5924    1.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3798   -0.8133    0.2843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2713    0.3651    0.5823 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6371    1.4969    1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5678   -0.1436    0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9498    0.8919   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2147   -0.7145   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4922   -0.6587   -2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4279    1.0521   -2.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2306    0.0238   -2.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963    1.5211   -1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8278    3.0383    2.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281    2.9296    2.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414   -0.1006   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519   -1.7727   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.2074    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597   -2.4241    1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0396   -2.7574    0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4148   -0.4594   -1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2873   -1.4584   -2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015    1.7015   -1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423    1.8208    1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241    1.5432   -1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2858    3.4256   -0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471   -1.7936   -1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7497   -3.2441    0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9640   -3.4848    1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835   -0.9675    2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9359   -1.8804    2.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9455   -1.4802   -0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0791   -0.0385    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9669    1.5972    2.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869    2.4463    0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31  2  1  0
 25  5  1  0
 30  5  1  0
 23  6  1  0
 32  7  1  0
 21 12  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  8 40  1  0
  9 41  1  0
 12 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 25 53  1  6
 28 54  1  0
 28 55  1  0
 29 56  1  0
 29 57  1  0
 30 58  1  6
 31 59  1  1
 32 60  1  0
 32 61  1  0
M  END

HEADER    PROTEIN                                 22-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUL-13         0                                  
HETATM    1  C   UNK     0       0.713  -0.965   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.751  -0.949   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.428   0.280   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.398  -2.364   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.366  -0.446   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.534  -2.364   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.522   0.253   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.713   1.608   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.009   0.280   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.070  -3.344   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.039  -2.364   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.827   1.986   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.088  -2.323   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.751   1.653   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.062   0.295   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       1.553   2.856   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       3.849  -0.991   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.807  -3.650   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.849  -0.991   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.678  -3.302   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.138   3.650   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0      -0.010   0.265   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0      -0.418   2.421   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0      -3.678  -4.842   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.012  -5.612   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.012  -7.152   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.678  -7.922   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.345  -7.152   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.345  -5.612   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.011  -7.922   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.323  -7.152   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -3.678  -9.462   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -6.346  -7.922   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -6.346  -4.842   0.000  0.00  0.00           O+0
CONECT    1    2    3    4    5                                             
CONECT    2    1    6    7                                                  
CONECT    3    1    8    9   22                                             
CONECT    4    1   10   11                                                  
CONECT    5    1   12                                                       
CONECT    6    2   13   10                                                  
CONECT    7    2   14   15                                                  
CONECT    8    3   16   14   23                                             
CONECT    9    3   17                                                       
CONECT   10    4    6                                                       
CONECT   11    4   18   17                                                  
CONECT   12    5   16                                                       
CONECT   13    6   19   20                                                  
CONECT   14    7    8                                                       
CONECT   15    7   19                                                       
CONECT   16    8   12   21                                                  
CONECT   17    9   11                                                       
CONECT   18   11                                                            
CONECT   19   13   15                                                       
CONECT   20   13   24                                                       
CONECT   21   16                                                            
CONECT   22    3                                                            
CONECT   23    8                                                            
CONECT   24   20   25   29                                                  
CONECT   25   24   26   34                                                  
CONECT   26   25   27   33                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29   30                                                  
CONECT   29   24   28                                                       
CONECT   30   28   31                                                       
CONECT   31   30                                                            
CONECT   32   27                                                            
CONECT   33   26                                                            
CONECT   34   25                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   78    0
END

COMPND    HMDB0061144
HETATM    1  C1  UNL     1      -6.215   0.201  -0.749  1.00  0.00           C  
HETATM    2  N1  UNL     1      -4.880   0.767  -0.673  1.00  0.00           N  
HETATM    3  C2  UNL     1      -4.159   0.357  -1.832  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.659   0.423  -1.690  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.191  -0.272  -0.466  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.531   0.679   0.424  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.171   1.525   1.267  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.376   2.343   2.033  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.007   2.281   1.925  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.648   1.415   1.064  1.00  0.00           C  
HETATM   11  O1  UNL     1       1.997   1.376   0.979  1.00  0.00           O  
HETATM   12  C10 UNL     1       2.847   0.613   0.208  1.00  0.00           C  
HETATM   13  O2  UNL     1       3.740  -0.150   0.965  1.00  0.00           O  
HETATM   14  C11 UNL     1       4.389  -1.044   0.122  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.382  -1.859   0.939  1.00  0.00           C  
HETATM   16  O3  UNL     1       6.064  -2.771   0.160  1.00  0.00           O  
HETATM   17  C13 UNL     1       5.046  -0.357  -1.032  1.00  0.00           C  
HETATM   18  O4  UNL     1       6.339  -0.806  -1.276  1.00  0.00           O  
HETATM   19  C14 UNL     1       5.048   1.144  -0.712  1.00  0.00           C  
HETATM   20  O5  UNL     1       5.713   1.390   0.487  1.00  0.00           O  
HETATM   21  C15 UNL     1       3.623   1.587  -0.692  1.00  0.00           C  
HETATM   22  O6  UNL     1       3.467   2.899  -0.257  1.00  0.00           O  
HETATM   23  C16 UNL     1      -0.167   0.587   0.289  1.00  0.00           C  
HETATM   24  O7  UNL     1       0.064  -0.393  -0.668  1.00  0.00           O  
HETATM   25  C17 UNL     1      -1.079  -1.266  -0.688  1.00  0.00           C  
HETATM   26  C18 UNL     1      -0.937  -2.199   0.437  1.00  0.00           C  
HETATM   27  O8  UNL     1       0.123  -2.555   0.922  1.00  0.00           O  
HETATM   28  C19 UNL     1      -2.183  -2.776   1.061  1.00  0.00           C  
HETATM   29  C20 UNL     1      -3.014  -1.592   1.508  1.00  0.00           C  
HETATM   30  C21 UNL     1      -3.380  -0.813   0.284  1.00  0.00           C  
HETATM   31  C22 UNL     1      -4.271   0.365   0.582  1.00  0.00           C  
HETATM   32  C23 UNL     1      -3.637   1.497   1.305  1.00  0.00           C  
HETATM   33  H1  UNL     1      -6.568  -0.144   0.266  1.00  0.00           H  
HETATM   34  H2  UNL     1      -6.950   0.892  -1.202  1.00  0.00           H  
HETATM   35  H3  UNL     1      -6.215  -0.714  -1.376  1.00  0.00           H  
HETATM   36  H4  UNL     1      -4.492  -0.659  -2.192  1.00  0.00           H  
HETATM   37  H5  UNL     1      -4.428   1.052  -2.665  1.00  0.00           H  
HETATM   38  H6  UNL     1      -2.231   0.024  -2.632  1.00  0.00           H  
HETATM   39  H7  UNL     1      -2.396   1.521  -1.698  1.00  0.00           H  
HETATM   40  H8  UNL     1      -1.828   3.038   2.723  1.00  0.00           H  
HETATM   41  H9  UNL     1       0.628   2.930   2.532  1.00  0.00           H  
HETATM   42  H10 UNL     1       2.341  -0.101  -0.470  1.00  0.00           H  
HETATM   43  H11 UNL     1       3.652  -1.773  -0.275  1.00  0.00           H  
HETATM   44  H12 UNL     1       6.143  -1.207   1.430  1.00  0.00           H  
HETATM   45  H13 UNL     1       4.860  -2.424   1.730  1.00  0.00           H  
HETATM   46  H14 UNL     1       7.040  -2.757   0.296  1.00  0.00           H  
HETATM   47  H15 UNL     1       4.415  -0.459  -1.939  1.00  0.00           H  
HETATM   48  H16 UNL     1       6.287  -1.458  -2.037  1.00  0.00           H  
HETATM   49  H17 UNL     1       5.602   1.702  -1.500  1.00  0.00           H  
HETATM   50  H18 UNL     1       5.142   1.821   1.165  1.00  0.00           H  
HETATM   51  H19 UNL     1       3.224   1.543  -1.721  1.00  0.00           H  
HETATM   52  H20 UNL     1       4.286   3.426  -0.289  1.00  0.00           H  
HETATM   53  H21 UNL     1      -1.147  -1.794  -1.653  1.00  0.00           H  
HETATM   54  H22 UNL     1      -2.750  -3.244   0.206  1.00  0.00           H  
HETATM   55  H23 UNL     1      -1.964  -3.485   1.857  1.00  0.00           H  
HETATM   56  H24 UNL     1      -2.383  -0.967   2.174  1.00  0.00           H  
HETATM   57  H25 UNL     1      -3.936  -1.880   2.023  1.00  0.00           H  
HETATM   58  H26 UNL     1      -3.945  -1.480  -0.397  1.00  0.00           H  
HETATM   59  H27 UNL     1      -5.079  -0.038   1.263  1.00  0.00           H  
HETATM   60  H28 UNL     1      -3.967   1.597   2.361  1.00  0.00           H  
HETATM   61  H29 UNL     1      -3.987   2.446   0.802  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   31
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6   25   30
CONECT    6    7    7   23
CONECT    7    8   32
CONECT    8    9    9   40
CONECT    9   10   41
CONECT   10   11   23   23
CONECT   11   12
CONECT   12   13   21   42
CONECT   13   14
CONECT   14   15   17   43
CONECT   15   16   44   45
CONECT   16   46
CONECT   17   18   19   47
CONECT   18   48
CONECT   19   20   21   49
CONECT   20   50
CONECT   21   22   51
CONECT   22   52
CONECT   23   24
CONECT   24   25
CONECT   25   26   53
CONECT   26   27   27   28
CONECT   28   29   54   55
CONECT   29   30   56   57
CONECT   30   31   58
CONECT   31   32   59
CONECT   32   60   61
END

HMDB0061144
     RDKit          3D
Hydromorphone-3-glucoside
 61 66  0  0  0  0  0  0  0  0999 V2000
   -6.2152    0.2012   -0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8800    0.7666   -0.6728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1594    0.3568   -1.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6594    0.4230   -1.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1913   -0.2719   -0.4662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5308    0.6787    0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714    1.5249    1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756    2.3433    2.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066    2.2810    1.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477    1.4152    1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9972    1.3758    0.9788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8470    0.6129    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7403   -0.1503    0.9654 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3893   -1.0442    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3819   -1.8592    0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644   -2.7714    0.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457   -0.3567   -1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394   -0.8063   -1.2760 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482    1.1437   -0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7133    1.3898    0.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231    1.5869   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4672    2.8994   -0.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671    0.5870    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0636   -0.3926   -0.6682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787   -1.2657   -0.6880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9368   -2.1985    0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1233   -2.5548    0.9221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1831   -2.7765    1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0141   -1.5924    1.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3798   -0.8133    0.2843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2713    0.3651    0.5823 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6371    1.4969    1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5678   -0.1436    0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9498    0.8919   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2147   -0.7145   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4922   -0.6587   -2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4279    1.0521   -2.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2306    0.0238   -2.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963    1.5211   -1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8278    3.0383    2.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281    2.9296    2.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414   -0.1006   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519   -1.7727   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.2074    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597   -2.4241    1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0396   -2.7574    0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4148   -0.4594   -1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2873   -1.4584   -2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015    1.7015   -1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423    1.8208    1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241    1.5432   -1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2858    3.4256   -0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471   -1.7936   -1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7497   -3.2441    0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9640   -3.4848    1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835   -0.9675    2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9359   -1.8804    2.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9455   -1.4802   -0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0791   -0.0385    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9669    1.5972    2.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869    2.4463    0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31  2  1  0
 25  5  1  0
 30  5  1  0
 23  6  1  0
 32  7  1  0
 21 12  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  8 40  1  0
  9 41  1  0
 12 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 25 53  1  6
 28 54  1  0
 28 55  1  0
 29 56  1  0
 29 57  1  0
 30 58  1  6
 31 59  1  1
 32 60  1  0
 32 61  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₂₉NO₈

Average Molecular Weight

447.4783

Monoisotopic Molecular Weight

447.189316909

IUPAC Name

(1S,5R,13R,17R)-4-methyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-trien-14-one

Traditional Name

(1S,5R,13R,17R)-4-methyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-trien-14-one

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC3=C4C(O[C@H]5C(=O)CC[C@]1([H])[C@@]45CCN2C)=C(OC1OC(CO)C(O)C(O)C1O)C=C3

InChI Identifier

InChI=1S/C23H29NO8/c1-24-7-6-23-11-3-4-13(26)21(23)32-20-14(5-2-10(16(20)23)8-12(11)24)30-22-19(29)18(28)17(27)15(9-25)31-22/h2,5,11-12,15,17-19,21-22,25,27-29H,3-4,6-9H2,1H3/t11-,12+,15?,17?,18?,19?,21-,22?,23-/m0/s1

InChI Key

LAZTZBKWNKFJLP-FBSPHTLJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Morphinans

Sub Class

Not Available

Direct Parent

Morphinans

Alternative Parents

Substituents

Morphinan
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Phenolic glycoside
Phenanthrene
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
Isoquinolone
O-glycosyl compound
Tetralin
Coumaran
Aralkylamine
Alkyl aryl ether
Fatty acyl
Benzenoid
Monosaccharide
Piperidine
Oxane
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Ketone
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Acetal
Polyol
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Alcohol
Primary alcohol
Hydrocarbon derivative
Organooxygen 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: HMDB0061144)

Organ

Liver (HMDB: HMDB0061144)
Kidney (HMDB: HMDB0061144)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061144)

Cellular substructure

Cytoplasm (HMDB: HMDB0061144)

Source

Endogenous

Endogenous (HMDB: HMDB0061144)

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	6.7 g/L	ALOGPS
logP	0.19	ALOGPS
logP	-0.45	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	8.59	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	128.92 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	110.41 m³·mol⁻¹	ChemAxon
Polarizability	45.24 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	204.044	31661259
DarkChem	[M-H]-	197.982	31661259
DeepCCS	[M-2H]-	238.914	30932474
DeepCCS	[M+Na]+	214.018	30932474
AllCCS	[M+H]+	204.8	32859911
AllCCS	[M+H-H2O]+	202.9	32859911
AllCCS	[M+NH4]+	206.6	32859911
AllCCS	[M+Na]+	207.1	32859911
AllCCS	[M-H]-	199.4	32859911
AllCCS	[M+Na-2H]-	199.8	32859911
AllCCS	[M+HCOO]-	200.5	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.	2.2 minutes	32390414
Predicted by Siyang on May 30, 2022	10.1613 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.39 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	834.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	209.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	120.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	190.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	66.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	294.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	316.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	903.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	646.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	132.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	786.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	208.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	228.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	602.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	566.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	207.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydromorphone-3-glucoside	[H][C@@]12CC3=C4C(O[C@H]5C(=O)CC[C@]1([H])[C@@]45CCN2C)=C(OC1OC(CO)C(O)C(O)C1O)C=C3	3618.8	Standard polar	33892256
Hydromorphone-3-glucoside	[H][C@@]12CC3=C4C(O[C@H]5C(=O)CC[C@]1([H])[C@@]45CCN2C)=C(OC1OC(CO)C(O)C(O)C1O)C=C3	3547.3	Standard non polar	33892256
Hydromorphone-3-glucoside	[H][C@@]12CC3=C4C(O[C@H]5C(=O)CC[C@]1([H])[C@@]45CCN2C)=C(OC1OC(CO)C(O)C(O)C1O)C=C3	3927.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hydromorphone-3-glucoside,1TMS,isomer #1	CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5	3695.2	Semi standard non polar	33892256
Hydromorphone-3-glucoside,1TMS,isomer #2	CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5	3689.3	Semi standard non polar	33892256
Hydromorphone-3-glucoside,1TMS,isomer #3	CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5	3697.8	Semi standard non polar	33892256
Hydromorphone-3-glucoside,1TMS,isomer #4	CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5	3675.0	Semi standard non polar	33892256
Hydromorphone-3-glucoside,1TMS,isomer #5	CN1CC[C@]23C4=C(O[Si](C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(=C13)O4	3696.0	Semi standard non polar	33892256
Hydromorphone-3-glucoside,1TMS,isomer #6	CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O)C(O)C6O)=C4O[C@H]2C(O[Si](C)(C)C)=CC[C@H]3[C@H]1C5	3662.2	Semi standard non polar	33892256
Hydromorphone-3-glucoside,2TMS,isomer #1	CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5	3631.6	Semi standard non polar	33892256
Hydromorphone-3-glucoside,2TMS,isomer #10	CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5	3614.4	Semi standard non polar	33892256
Hydromorphone-3-glucoside,2TMS,isomer #11	CN1CC[C@]23C4=C(O[Si](C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(=C13)O4	3622.6	Semi standard non polar	33892256
Hydromorphone-3-glucoside,2TMS,isomer #12	CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)=C4O[C@H]2C(O[Si](C)(C)C)=CC[C@H]3[C@H]1C5	3585.2	Semi standard non polar	33892256
Hydromorphone-3-glucoside,2TMS,isomer #13	CN1CC[C@]23C4=C(O[Si](C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(=C13)O4	3603.5	Semi standard non polar	33892256
Hydromorphone-3-glucoside,2TMS,isomer #14	CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)=C4O[C@H]2C(O[Si](C)(C)C)=CC[C@H]3[C@H]1C5	3581.6	Semi standard non polar	33892256
Hydromorphone-3-glucoside,2TMS,isomer #2	CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5	3644.1	Semi standard non polar	33892256
Hydromorphone-3-glucoside,2TMS,isomer #3	CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5	3617.3	Semi standard non polar	33892256
Hydromorphone-3-glucoside,2TMS,isomer #4	CN1CC[C@]23C4=C(O[Si](C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(=C13)O4	3614.8	Semi standard non polar	33892256
Hydromorphone-3-glucoside,2TMS,isomer #5	CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O)=C4O[C@H]2C(O[Si](C)(C)C)=CC[C@H]3[C@H]1C5	3583.5	Semi standard non polar	33892256
Hydromorphone-3-glucoside,2TMS,isomer #6	CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5	3612.7	Semi standard non polar	33892256
Hydromorphone-3-glucoside,2TMS,isomer #7	CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5	3622.7	Semi standard non polar	33892256
Hydromorphone-3-glucoside,2TMS,isomer #8	CN1CC[C@]23C4=C(O[Si](C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(=C13)O4	3633.2	Semi standard non polar	33892256
Hydromorphone-3-glucoside,2TMS,isomer #9	CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)=C4O[C@H]2C(O[Si](C)(C)C)=CC[C@H]3[C@H]1C5	3597.1	Semi standard non polar	33892256
Hydromorphone-3-glucoside,3TMS,isomer #1	CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5	3609.5	Semi standard non polar	33892256
Hydromorphone-3-glucoside,3TMS,isomer #10	CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5	3568.1	Semi standard non polar	33892256
Hydromorphone-3-glucoside,3TMS,isomer #11	CN1CC[C@]23C4=C(O[Si](C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(=C13)O4	3579.3	Semi standard non polar	33892256
Hydromorphone-3-glucoside,3TMS,isomer #12	CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)=C4O[C@H]2C(O[Si](C)(C)C)=CC[C@H]3[C@H]1C5	3550.9	Semi standard non polar	33892256
Hydromorphone-3-glucoside,3TMS,isomer #13	CN1CC[C@]23C4=C(O[Si](C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(=C13)O4	3581.3	Semi standard non polar	33892256
Hydromorphone-3-glucoside,3TMS,isomer #14	CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)=C4O[C@H]2C(O[Si](C)(C)C)=CC[C@H]3[C@H]1C5	3554.2	Semi standard non polar	33892256
Hydromorphone-3-glucoside,3TMS,isomer #15	CN1CC[C@]23C4=C(O[Si](C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=C13)O4	3578.9	Semi standard non polar	33892256
Hydromorphone-3-glucoside,3TMS,isomer #16	CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)=C4O[C@H]2C(O[Si](C)(C)C)=CC[C@H]3[C@H]1C5	3554.6	Semi standard non polar	33892256
Hydromorphone-3-glucoside,3TMS,isomer #2	CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5	3612.6	Semi standard non polar	33892256
Hydromorphone-3-glucoside,3TMS,isomer #3	CN1CC[C@]23C4=C(O[Si](C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(=C13)O4	3586.2	Semi standard non polar	33892256
Hydromorphone-3-glucoside,3TMS,isomer #4	CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)=C4O[C@H]2C(O[Si](C)(C)C)=CC[C@H]3[C@H]1C5	3557.7	Semi standard non polar	33892256
Hydromorphone-3-glucoside,3TMS,isomer #5	CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5	3598.9	Semi standard non polar	33892256
Hydromorphone-3-glucoside,3TMS,isomer #6	CN1CC[C@]23C4=C(O[Si](C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(=C13)O4	3605.0	Semi standard non polar	33892256
Hydromorphone-3-glucoside,3TMS,isomer #7	CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)=C4O[C@H]2C(O[Si](C)(C)C)=CC[C@H]3[C@H]1C5	3577.1	Semi standard non polar	33892256
Hydromorphone-3-glucoside,3TMS,isomer #8	CN1CC[C@]23C4=C(O[Si](C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(=C13)O4	3573.7	Semi standard non polar	33892256
Hydromorphone-3-glucoside,3TMS,isomer #9	CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)=C4O[C@H]2C(O[Si](C)(C)C)=CC[C@H]3[C@H]1C5	3547.7	Semi standard non polar	33892256
Hydromorphone-3-glucoside,4TMS,isomer #1	CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5	3598.6	Semi standard non polar	33892256
Hydromorphone-3-glucoside,4TMS,isomer #2	CN1CC[C@]23C4=C(O[Si](C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(=C13)O4	3590.4	Semi standard non polar	33892256
Hydromorphone-3-glucoside,4TMS,isomer #3	CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)=C4O[C@H]2C(O[Si](C)(C)C)=CC[C@H]3[C@H]1C5	3563.1	Semi standard non polar	33892256
Hydromorphone-3-glucoside,4TMS,isomer #4	CN1CC[C@]23C4=C(O[Si](C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(=C13)O4	3593.0	Semi standard non polar	33892256
Hydromorphone-3-glucoside,4TMS,isomer #5	CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)=C4O[C@H]2C(O[Si](C)(C)C)=CC[C@H]3[C@H]1C5	3570.1	Semi standard non polar	33892256
Hydromorphone-3-glucoside,4TMS,isomer #6	CN1CC[C@]23C4=C(O[Si](C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=C13)O4	3586.8	Semi standard non polar	33892256
Hydromorphone-3-glucoside,4TMS,isomer #7	CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)=C4O[C@H]2C(O[Si](C)(C)C)=CC[C@H]3[C@H]1C5	3557.9	Semi standard non polar	33892256
Hydromorphone-3-glucoside,4TMS,isomer #8	CN1CC[C@]23C4=C(O[Si](C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=C13)O4	3563.0	Semi standard non polar	33892256
Hydromorphone-3-glucoside,4TMS,isomer #9	CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)=C4O[C@H]2C(O[Si](C)(C)C)=CC[C@H]3[C@H]1C5	3539.3	Semi standard non polar	33892256
Hydromorphone-3-glucoside,5TMS,isomer #1	CN1CC[C@]23C4=C(O[Si](C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=C13)O4	3598.0	Semi standard non polar	33892256
Hydromorphone-3-glucoside,5TMS,isomer #1	CN1CC[C@]23C4=C(O[Si](C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=C13)O4	3737.0	Standard non polar	33892256
Hydromorphone-3-glucoside,5TMS,isomer #1	CN1CC[C@]23C4=C(O[Si](C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=C13)O4	4115.0	Standard polar	33892256
Hydromorphone-3-glucoside,5TMS,isomer #2	CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)=C4O[C@H]2C(O[Si](C)(C)C)=CC[C@H]3[C@H]1C5	3583.5	Semi standard non polar	33892256
Hydromorphone-3-glucoside,5TMS,isomer #2	CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)=C4O[C@H]2C(O[Si](C)(C)C)=CC[C@H]3[C@H]1C5	3702.6	Standard non polar	33892256
Hydromorphone-3-glucoside,5TMS,isomer #2	CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)=C4O[C@H]2C(O[Si](C)(C)C)=CC[C@H]3[C@H]1C5	4095.1	Standard polar	33892256
Hydromorphone-3-glucoside,1TBDMS,isomer #1	CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5	3930.7	Semi standard non polar	33892256
Hydromorphone-3-glucoside,1TBDMS,isomer #2	CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5	3914.2	Semi standard non polar	33892256
Hydromorphone-3-glucoside,1TBDMS,isomer #3	CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5	3909.2	Semi standard non polar	33892256
Hydromorphone-3-glucoside,1TBDMS,isomer #4	CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5	3898.3	Semi standard non polar	33892256
Hydromorphone-3-glucoside,1TBDMS,isomer #5	CN1CC[C@]23C4=C(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(=C13)O4	3960.7	Semi standard non polar	33892256
Hydromorphone-3-glucoside,1TBDMS,isomer #6	CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O)C(O)C6O)=C4O[C@H]2C(O[Si](C)(C)C(C)(C)C)=CC[C@H]3[C@H]1C5	3914.5	Semi standard non polar	33892256
Hydromorphone-3-glucoside,2TBDMS,isomer #1	CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5	4091.2	Semi standard non polar	33892256
Hydromorphone-3-glucoside,2TBDMS,isomer #10	CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O[Si](C)(C)C(C)(C)C)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5	4069.9	Semi standard non polar	33892256
Hydromorphone-3-glucoside,2TBDMS,isomer #11	CN1CC[C@]23C4=C(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(=C13)O4	4083.3	Semi standard non polar	33892256
Hydromorphone-3-glucoside,2TBDMS,isomer #12	CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)=C4O[C@H]2C(O[Si](C)(C)C(C)(C)C)=CC[C@H]3[C@H]1C5	4050.6	Semi standard non polar	33892256
Hydromorphone-3-glucoside,2TBDMS,isomer #13	CN1CC[C@]23C4=C(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(=C13)O4	4082.5	Semi standard non polar	33892256
Hydromorphone-3-glucoside,2TBDMS,isomer #14	CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)=C4O[C@H]2C(O[Si](C)(C)C(C)(C)C)=CC[C@H]3[C@H]1C5	4068.3	Semi standard non polar	33892256
Hydromorphone-3-glucoside,2TBDMS,isomer #2	CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5	4100.2	Semi standard non polar	33892256
Hydromorphone-3-glucoside,2TBDMS,isomer #3	CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5	4082.8	Semi standard non polar	33892256
Hydromorphone-3-glucoside,2TBDMS,isomer #4	CN1CC[C@]23C4=C(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(=C13)O4	4089.7	Semi standard non polar	33892256
Hydromorphone-3-glucoside,2TBDMS,isomer #5	CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)=C4O[C@H]2C(O[Si](C)(C)C(C)(C)C)=CC[C@H]3[C@H]1C5	4056.8	Semi standard non polar	33892256
Hydromorphone-3-glucoside,2TBDMS,isomer #6	CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C6O)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5	4067.5	Semi standard non polar	33892256
Hydromorphone-3-glucoside,2TBDMS,isomer #7	CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O[Si](C)(C)C(C)(C)C)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5	4078.3	Semi standard non polar	33892256
Hydromorphone-3-glucoside,2TBDMS,isomer #8	CN1CC[C@]23C4=C(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(=C13)O4	4102.2	Semi standard non polar	33892256
Hydromorphone-3-glucoside,2TBDMS,isomer #9	CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)=C4O[C@H]2C(O[Si](C)(C)C(C)(C)C)=CC[C@H]3[C@H]1C5	4075.4	Semi standard non polar	33892256
Hydromorphone-3-glucoside,3TBDMS,isomer #1	CN1CC[C@]23C4=C5C=CC(OC6OC(CO[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)C6O)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5	4265.6	Semi standard non polar	33892256
Hydromorphone-3-glucoside,3TBDMS,isomer #10	CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C6O[Si](C)(C)C(C)(C)C)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5	4241.6	Semi standard non polar	33892256
Hydromorphone-3-glucoside,3TBDMS,isomer #11	CN1CC[C@]23C4=C(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(=C13)O4	4232.1	Semi standard non polar	33892256
Hydromorphone-3-glucoside,3TBDMS,isomer #12	CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C6O)=C4O[C@H]2C(O[Si](C)(C)C(C)(C)C)=CC[C@H]3[C@H]1C5	4221.6	Semi standard non polar	33892256
Hydromorphone-3-glucoside,3TBDMS,isomer #13	CN1CC[C@]23C4=C(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(=C13)O4	4245.8	Semi standard non polar	33892256
Hydromorphone-3-glucoside,3TBDMS,isomer #14	CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O[Si](C)(C)C(C)(C)C)=C4O[C@H]2C(O[Si](C)(C)C(C)(C)C)=CC[C@H]3[C@H]1C5	4234.6	Semi standard non polar	33892256
Hydromorphone-3-glucoside,3TBDMS,isomer #15	CN1CC[C@]23C4=C(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(=C13)O4	4247.1	Semi standard non polar	33892256
Hydromorphone-3-glucoside,3TBDMS,isomer #16	CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O[Si](C)(C)C(C)(C)C)=C4O[C@H]2C(O[Si](C)(C)C(C)(C)C)=CC[C@H]3[C@H]1C5	4237.4	Semi standard non polar	33892256
Hydromorphone-3-glucoside,3TBDMS,isomer #2	CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C6O[Si](C)(C)C(C)(C)C)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5	4267.4	Semi standard non polar	33892256
Hydromorphone-3-glucoside,3TBDMS,isomer #3	CN1CC[C@]23C4=C(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(=C13)O4	4247.7	Semi standard non polar	33892256
Hydromorphone-3-glucoside,3TBDMS,isomer #4	CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)=C4O[C@H]2C(O[Si](C)(C)C(C)(C)C)=CC[C@H]3[C@H]1C5	4248.8	Semi standard non polar	33892256
Hydromorphone-3-glucoside,3TBDMS,isomer #5	CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C6O[Si](C)(C)C(C)(C)C)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5	4259.1	Semi standard non polar	33892256
Hydromorphone-3-glucoside,3TBDMS,isomer #6	CN1CC[C@]23C4=C(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(=C13)O4	4243.6	Semi standard non polar	33892256
Hydromorphone-3-glucoside,3TBDMS,isomer #7	CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)=C4O[C@H]2C(O[Si](C)(C)C(C)(C)C)=CC[C@H]3[C@H]1C5	4246.2	Semi standard non polar	33892256
Hydromorphone-3-glucoside,3TBDMS,isomer #8	CN1CC[C@]23C4=C(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(=C13)O4	4242.5	Semi standard non polar	33892256
Hydromorphone-3-glucoside,3TBDMS,isomer #9	CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)=C4O[C@H]2C(O[Si](C)(C)C(C)(C)C)=CC[C@H]3[C@H]1C5	4243.3	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 - Hydromorphone-3-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-059i-9314500000-cba77caf6de649aa6a0b	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydromorphone-3-glucoside GC-MS (3 TMS) - 70eV, Positive	splash10-0002-3294148000-60bb8ba85e2d21a88b37	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydromorphone-3-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydromorphone-3-glucoside GC-MS (TBDMS_2_10) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydromorphone-3-glucoside GC-MS (TBDMS_3_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydromorphone-3-glucoside GC-MS (TBDMS_3_10) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydromorphone-3-glucoside GC-MS (TBDMS_3_15) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydromorphone-3-glucoside GC-MS (TBDMS_3_16) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydromorphone-3-glucoside GC-MS ("Hydromorphone-3-glucoside,2TBDMS,#10" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Hydromorphone-3-glucoside 10V, Positive-QTOF	splash10-000j-0090600000-293c0a401f9640810bb1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydromorphone-3-glucoside 20V, Positive-QTOF	splash10-000i-0090000000-2ad0693baa139afef5cc	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydromorphone-3-glucoside 40V, Positive-QTOF	splash10-0avr-3190000000-96dcd8630f735367a304	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydromorphone-3-glucoside 10V, Negative-QTOF	splash10-000t-1250900000-56d219e25f3fee56b137	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydromorphone-3-glucoside 20V, Negative-QTOF	splash10-001i-1190100000-e84b5c7a0aac21d258d1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydromorphone-3-glucoside 40V, Negative-QTOF	splash10-001i-2090000000-4c955621d72fa29c581f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydromorphone-3-glucoside 10V, Negative-QTOF	splash10-0002-0000900000-affa19702f9dcc3e1940	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydromorphone-3-glucoside 20V, Negative-QTOF	splash10-000t-3051900000-9300f1fc39f708b0394c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydromorphone-3-glucoside 40V, Negative-QTOF	splash10-0536-9052200000-590c3094672af9b4ce5d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydromorphone-3-glucoside 10V, Positive-QTOF	splash10-000j-0090600000-6f12ee5b4117d8075bec	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydromorphone-3-glucoside 20V, Positive-QTOF	splash10-0002-0214900000-0dd2969d5c63bc5a7ad0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydromorphone-3-glucoside 40V, Positive-QTOF	splash10-052b-6369300000-582be9f4f30bb55abc11	2021-09-22	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

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

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

131770048

PDB ID

Not Available

ChEBI ID

168552

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 Hydromorphone-3-glucoside (HMDB0061144)

MOL for HMDB0061144 (Hydromorphone-3-glucoside)

3D MOL for HMDB0061144 (Hydromorphone-3-glucoside)

3D SDF for HMDB0061144 (Hydromorphone-3-glucoside)

3D-SDF for HMDB0061144 (Hydromorphone-3-glucoside)

PDB for HMDB0061144 (Hydromorphone-3-glucoside)

3D PDB for HMDB0061144 (Hydromorphone-3-glucoside)

SMILES for HMDB0061144 (Hydromorphone-3-glucoside)

INCHI for HMDB0061144 (Hydromorphone-3-glucoside)

Structure for HMDB0061144 (Hydromorphone-3-glucoside)

3D Structure for HMDB0061144 (Hydromorphone-3-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra