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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:07:56 UTC

Update Date

2021-09-14 15:19:57 UTC

HMDB ID

HMDB0060930

Secondary Accession Numbers

HMDB60930

Metabolite Identification

Common Name

Hydromorphone 3-beta-O-glucuronide

Description

Hydromorphone 3-beta-O-glucuronide 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 07091309072D          

 34 39  0  0  0  0            999 V2000
    2.0485   -1.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894    1.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8814    1.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5783    1.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    1.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297    0.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1857   -0.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2650    0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640    0.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8522    0.9683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4501    0.1783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1374    2.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1816    2.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0445    1.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108    5.2834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9929    5.1763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3124    4.6284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3343    2.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6766    4.4144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9592    2.2956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8585    4.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9962    3.8666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1663    1.4556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9090   -0.4092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    3.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1271    6.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912    5.8311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1305    4.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5423    3.5455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569    4.9623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978    3.2117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230    2.7968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782    3.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878   -0.5743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  2  2  0  0  0  0
  7  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  1  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  9  2  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 13  2  0  0  0  0
 18 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20 12  1  0  0  0  0
 19 21  1  6  0  0  0
 22 17  1  0  0  0  0
 23  6  1  0  0  0  0
 23 10  1  0  0  0  0
 23 14  1  6  0  0  0
 23 20  1  0  0  0  0
 24  1  1  0  0  0  0
 24  7  1  0  0  0  0
 24 11  1  0  0  0  0
 25 12  2  0  0  0  0
 15 26  1  6  0  0  0
 16 27  1  1  0  0  0
 17 28  1  1  0  0  0
 29 21  2  0  0  0  0
 30 21  1  0  0  0  0
 31 13  1  0  0  0  0
 22 31  1  1  0  0  0
 32 18  1  0  0  0  0
 20 32  1  1  0  0  0
 33 19  1  0  0  0  0
 33 22  1  0  0  0  0
 11 34  1  1  0  0  0
M  END

HMDB0060930
     RDKit          3D
Hydromorphone 3-beta-O-glucuronide
 60 65  0  0  0  0  0  0  0  0999 V2000
   -5.6751   -1.7335    0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7169   -0.6817    0.5331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9991   -0.3961    1.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6492    0.2389    1.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8162   -0.5759    0.5786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4018    0.2813   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530    0.6282   -1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583    1.4284   -2.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310    1.8724   -2.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960    1.4848   -1.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672    1.9448   -1.4210 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256    1.7555   -0.5597 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8795    1.2956   -1.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    1.1404   -0.2630 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6558   -0.1239   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6278   -0.3738    0.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3517   -1.0497   -1.4669 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024    1.3317    1.1953 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7562    1.3983    1.9631 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    2.5582    1.4605 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7726    2.3328    2.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1040    3.0516    0.1849 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1037    3.7147   -0.5354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965    0.6726   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3973    0.0971    0.7499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4810   -0.9819    1.1306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0670   -2.2689    0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6381   -3.0215    1.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686   -2.6744   -0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8904   -2.3793   -1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6260   -1.6791   -0.0273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8727   -1.0202   -0.5948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6289    0.1068   -1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6283   -1.3248    1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8137   -2.4080   -0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2509   -2.3429    1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5909    0.3026    2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8467   -1.3211    2.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381    1.2753    1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616    0.3355    2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4111    1.7228   -3.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252    2.5114   -3.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    1.0443    0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6563    1.9555   -0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4867   -0.9869   -2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0205    0.4557    1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9346    0.5034    2.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4110    3.3746    1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866    1.3465    2.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2475    3.6630    0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866    4.6809   -0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5596   -0.9681    2.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836   -2.1605   -1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2787   -3.7766   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4528   -3.3247   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107   -1.7722   -2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9562   -2.4051    0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4092   -1.8234   -1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3234    0.9403   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8924   -0.1661   -2.5755 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  1
  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  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32  2  1  0
 26  5  1  0
 31  5  1  0
 24  6  1  0
 33  7  1  0
 22 12  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  8 41  1  0
  9 42  1  0
 12 43  1  1
 14 44  1  6
 17 45  1  0
 18 46  1  1
 19 47  1  0
 20 48  1  1
 21 49  1  0
 22 50  1  1
 23 51  1  0
 26 52  1  1
 29 53  1  0
 29 54  1  0
 30 55  1  0
 30 56  1  0
 31 57  1  1
 32 58  1  6
 33 59  1  0
 33 60  1  0
M  END

  Mrv0541 07091309072D          

 34 39  0  0  0  0            999 V2000
    2.0485   -1.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894    1.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8814    1.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5783    1.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    1.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297    0.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1857   -0.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2650    0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640    0.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8522    0.9683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4501    0.1783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1374    2.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1816    2.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0445    1.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108    5.2834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9929    5.1763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3124    4.6284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3343    2.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6766    4.4144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9592    2.2956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8585    4.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9962    3.8666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1663    1.4556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9090   -0.4092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    3.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1271    6.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912    5.8311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1305    4.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5423    3.5455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569    4.9623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978    3.2117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230    2.7968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782    3.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878   -0.5743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  2  2  0  0  0  0
  7  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  1  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  9  2  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 13  2  0  0  0  0
 18 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20 12  1  0  0  0  0
 19 21  1  6  0  0  0
 22 17  1  0  0  0  0
 23  6  1  0  0  0  0
 23 10  1  0  0  0  0
 23 14  1  6  0  0  0
 23 20  1  0  0  0  0
 24  1  1  0  0  0  0
 24  7  1  0  0  0  0
 24 11  1  0  0  0  0
 25 12  2  0  0  0  0
 15 26  1  6  0  0  0
 16 27  1  1  0  0  0
 17 28  1  1  0  0  0
 29 21  2  0  0  0  0
 30 21  1  0  0  0  0
 31 13  1  0  0  0  0
 22 31  1  1  0  0  0
 32 18  1  0  0  0  0
 20 32  1  1  0  0  0
 33 19  1  0  0  0  0
 33 22  1  0  0  0  0
 11 34  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0060930

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2,5,10-11,15-17,19-20,22,26-28H,3-4,6-8H2,1H3,(H,29,30)/t10-,11+,15+,16+,17-,19+,20-,22+,23-/m1/s1

> <INCHI_KEY>
VLSHIBYUEOPPRX-BITROGNRSA-N

> <FORMULA>
C23H27NO9

> <MOLECULAR_WEIGHT>
461.4618

> <EXACT_MASS>
461.168581467

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
45.69199887142071

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
-2.8650734595984386

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.216781866073068

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.683322542235978

> <JCHEM_PKA_STRONGEST_BASIC>
8.585400471940156

> <JCHEM_POLAR_SURFACE_AREA>
145.99

> <JCHEM_REFRACTIVITY>
110.27419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060930
     RDKit          3D
Hydromorphone 3-beta-O-glucuronide
 60 65  0  0  0  0  0  0  0  0999 V2000
   -5.6751   -1.7335    0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7169   -0.6817    0.5331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9991   -0.3961    1.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6492    0.2389    1.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8162   -0.5759    0.5786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4018    0.2813   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530    0.6282   -1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583    1.4284   -2.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310    1.8724   -2.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960    1.4848   -1.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672    1.9448   -1.4210 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256    1.7555   -0.5597 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8795    1.2956   -1.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    1.1404   -0.2630 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6558   -0.1239   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6278   -0.3738    0.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3517   -1.0497   -1.4669 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024    1.3317    1.1953 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7562    1.3983    1.9631 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    2.5582    1.4605 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7726    2.3328    2.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1040    3.0516    0.1849 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1037    3.7147   -0.5354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965    0.6726   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3973    0.0971    0.7499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4810   -0.9819    1.1306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0670   -2.2689    0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6381   -3.0215    1.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686   -2.6744   -0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8904   -2.3793   -1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6260   -1.6791   -0.0273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8727   -1.0202   -0.5948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6289    0.1068   -1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6283   -1.3248    1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8137   -2.4080   -0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2509   -2.3429    1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5909    0.3026    2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8467   -1.3211    2.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381    1.2753    1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616    0.3355    2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4111    1.7228   -3.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252    2.5114   -3.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    1.0443    0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6563    1.9555   -0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4867   -0.9869   -2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0205    0.4557    1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9346    0.5034    2.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4110    3.3746    1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866    1.3465    2.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2475    3.6630    0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866    4.6809   -0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5596   -0.9681    2.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836   -2.1605   -1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2787   -3.7766   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4528   -3.3247   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107   -1.7722   -2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9562   -2.4051    0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4092   -1.8234   -1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3234    0.9403   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8924   -0.1661   -2.5755 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  1
  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  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32  2  1  0
 26  5  1  0
 31  5  1  0
 24  6  1  0
 33  7  1  0
 22 12  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  8 41  1  0
  9 42  1  0
 12 43  1  1
 14 44  1  6
 17 45  1  0
 18 46  1  1
 19 47  1  0
 20 48  1  1
 21 49  1  0
 22 50  1  1
 23 51  1  0
 26 52  1  1
 29 53  1  0
 29 54  1  0
 30 55  1  0
 30 56  1  0
 31 57  1  1
 32 58  1  6
 33 59  1  0
 33 60  1  0
M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0       3.824  -2.281   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.194   1.921   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.645   2.087   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.079   3.468   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.774   3.348   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.482   1.608   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.213  -0.049   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.095   0.359   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.653   1.758   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.458   1.808   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.574   0.333   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.123   4.591   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.806   4.573   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.683   2.965   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.113   9.862   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.587   9.662   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.050   8.640   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.224   4.391   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.996   8.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.657   4.285   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.469   8.041   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.460   7.218   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.044   2.717   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       3.564  -0.764   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0       1.650   6.056   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       7.704  11.284   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.650  10.885   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.577   8.840   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.879   6.618   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.533   9.263   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.396   5.995   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.896   5.221   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.933   7.018   0.000  0.00  0.00           O+0
HETATM   34  H   UNK     0       5.204  -1.072   0.000  0.00  0.00           H+0
CONECT    1   24                                                            
CONECT    2    5    9                                                       
CONECT    3    4   10                                                       
CONECT    4    3   12                                                       
CONECT    5    2   13                                                       
CONECT    6    7   23                                                       
CONECT    7    6   24                                                       
CONECT    8    9   11                                                       
CONECT    9    2    8   14                                                  
CONECT   10    3   11   23                                                  
CONECT   11    8   10   24   34                                             
CONECT   12    4   20   25                                                  
CONECT   13    5   18   31                                                  
CONECT   14    9   18   23                                                  
CONECT   15   16   17   26                                                  
CONECT   16   15   19   27                                                  
CONECT   17   15   22   28                                                  
CONECT   18   13   14   32                                                  
CONECT   19   16   21   33                                                  
CONECT   20   12   23   32                                                  
CONECT   21   19   29   30                                                  
CONECT   22   17   31   33                                                  
CONECT   23    6   10   14   20                                             
CONECT   24    1    7   11                                                  
CONECT   25   12                                                            
CONECT   26   15                                                            
CONECT   27   16                                                            
CONECT   28   17                                                            
CONECT   29   21                                                            
CONECT   30   21                                                            
CONECT   31   13   22                                                       
CONECT   32   18   20                                                       
CONECT   33   19   22                                                       
CONECT   34   11                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   78    0
END

COMPND    HMDB0060930
HETATM    1  C1  UNL     1      -5.675  -1.733   0.818  1.00  0.00           C  
HETATM    2  N1  UNL     1      -4.717  -0.682   0.533  1.00  0.00           N  
HETATM    3  C2  UNL     1      -3.999  -0.396   1.731  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.649   0.239   1.513  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.816  -0.576   0.579  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.402   0.281  -0.539  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.253   0.628  -1.555  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.758   1.428  -2.527  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.431   1.872  -2.479  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.396   1.485  -1.414  1.00  0.00           C  
HETATM   11  O1  UNL     1       1.667   1.945  -1.421  1.00  0.00           O  
HETATM   12  C10 UNL     1       2.726   1.756  -0.560  1.00  0.00           C  
HETATM   13  O2  UNL     1       3.879   1.296  -1.134  1.00  0.00           O  
HETATM   14  C11 UNL     1       4.908   1.140  -0.263  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.656  -0.124  -0.482  1.00  0.00           C  
HETATM   16  O3  UNL     1       6.628  -0.374   0.274  1.00  0.00           O  
HETATM   17  O4  UNL     1       5.352  -1.050  -1.467  1.00  0.00           O  
HETATM   18  C13 UNL     1       4.602   1.332   1.195  1.00  0.00           C  
HETATM   19  O5  UNL     1       5.756   1.398   1.963  1.00  0.00           O  
HETATM   20  C14 UNL     1       3.764   2.558   1.461  1.00  0.00           C  
HETATM   21  O6  UNL     1       2.773   2.333   2.398  1.00  0.00           O  
HETATM   22  C15 UNL     1       3.104   3.052   0.185  1.00  0.00           C  
HETATM   23  O7  UNL     1       4.104   3.715  -0.535  1.00  0.00           O  
HETATM   24  C16 UNL     1      -0.097   0.673  -0.422  1.00  0.00           C  
HETATM   25  O8  UNL     1       0.397   0.097   0.750  1.00  0.00           O  
HETATM   26  C17 UNL     1      -0.481  -0.982   1.131  1.00  0.00           C  
HETATM   27  C18 UNL     1      -0.067  -2.269   0.558  1.00  0.00           C  
HETATM   28  O9  UNL     1       0.638  -3.021   1.248  1.00  0.00           O  
HETATM   29  C19 UNL     1      -0.469  -2.674  -0.799  1.00  0.00           C  
HETATM   30  C20 UNL     1      -1.890  -2.379  -1.150  1.00  0.00           C  
HETATM   31  C21 UNL     1      -2.626  -1.679  -0.027  1.00  0.00           C  
HETATM   32  C22 UNL     1      -3.873  -1.020  -0.595  1.00  0.00           C  
HETATM   33  C23 UNL     1      -3.629   0.107  -1.520  1.00  0.00           C  
HETATM   34  H1  UNL     1      -6.628  -1.325   1.195  1.00  0.00           H  
HETATM   35  H2  UNL     1      -5.814  -2.408  -0.053  1.00  0.00           H  
HETATM   36  H3  UNL     1      -5.251  -2.343   1.645  1.00  0.00           H  
HETATM   37  H4  UNL     1      -4.591   0.303   2.358  1.00  0.00           H  
HETATM   38  H5  UNL     1      -3.847  -1.321   2.356  1.00  0.00           H  
HETATM   39  H6  UNL     1      -2.838   1.275   1.152  1.00  0.00           H  
HETATM   40  H7  UNL     1      -2.162   0.335   2.500  1.00  0.00           H  
HETATM   41  H8  UNL     1      -2.411   1.723  -3.351  1.00  0.00           H  
HETATM   42  H9  UNL     1      -0.025   2.511  -3.249  1.00  0.00           H  
HETATM   43  H10 UNL     1       2.418   1.044   0.232  1.00  0.00           H  
HETATM   44  H11 UNL     1       5.656   1.956  -0.508  1.00  0.00           H  
HETATM   45  H12 UNL     1       4.487  -0.987  -2.016  1.00  0.00           H  
HETATM   46  H13 UNL     1       4.021   0.456   1.537  1.00  0.00           H  
HETATM   47  H14 UNL     1       5.935   0.503   2.338  1.00  0.00           H  
HETATM   48  H15 UNL     1       4.411   3.375   1.830  1.00  0.00           H  
HETATM   49  H16 UNL     1       2.587   1.346   2.436  1.00  0.00           H  
HETATM   50  H17 UNL     1       2.247   3.663   0.444  1.00  0.00           H  
HETATM   51  H18 UNL     1       3.987   4.681  -0.360  1.00  0.00           H  
HETATM   52  H19 UNL     1      -0.560  -0.968   2.236  1.00  0.00           H  
HETATM   53  H20 UNL     1       0.184  -2.160  -1.553  1.00  0.00           H  
HETATM   54  H21 UNL     1      -0.279  -3.777  -0.930  1.00  0.00           H  
HETATM   55  H22 UNL     1      -2.453  -3.325  -1.355  1.00  0.00           H  
HETATM   56  H23 UNL     1      -2.011  -1.772  -2.076  1.00  0.00           H  
HETATM   57  H24 UNL     1      -2.956  -2.405   0.729  1.00  0.00           H  
HETATM   58  H25 UNL     1      -4.409  -1.823  -1.150  1.00  0.00           H  
HETATM   59  H26 UNL     1      -4.323   0.940  -1.258  1.00  0.00           H  
HETATM   60  H27 UNL     1      -3.892  -0.166  -2.576  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   32
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   26   31
CONECT    6    7    7   24
CONECT    7    8   33
CONECT    8    9    9   41
CONECT    9   10   42
CONECT   10   11   24   24
CONECT   11   12
CONECT   12   13   22   43
CONECT   13   14
CONECT   14   15   18   44
CONECT   15   16   16   17
CONECT   17   45
CONECT   18   19   20   46
CONECT   19   47
CONECT   20   21   22   48
CONECT   21   49
CONECT   22   23   50
CONECT   23   51
CONECT   24   25
CONECT   25   26
CONECT   26   27   52
CONECT   27   28   28   29
CONECT   29   30   53   54
CONECT   30   31   55   56
CONECT   31   32   57
CONECT   32   33   58
CONECT   33   59   60
END

HMDB0060930
     RDKit          3D
Hydromorphone 3-beta-O-glucuronide
 60 65  0  0  0  0  0  0  0  0999 V2000
   -5.6751   -1.7335    0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7169   -0.6817    0.5331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9991   -0.3961    1.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6492    0.2389    1.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8162   -0.5759    0.5786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4018    0.2813   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530    0.6282   -1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583    1.4284   -2.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310    1.8724   -2.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960    1.4848   -1.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672    1.9448   -1.4210 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256    1.7555   -0.5597 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8795    1.2956   -1.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    1.1404   -0.2630 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6558   -0.1239   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6278   -0.3738    0.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3517   -1.0497   -1.4669 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024    1.3317    1.1953 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7562    1.3983    1.9631 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    2.5582    1.4605 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7726    2.3328    2.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1040    3.0516    0.1849 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1037    3.7147   -0.5354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965    0.6726   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3973    0.0971    0.7499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4810   -0.9819    1.1306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0670   -2.2689    0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6381   -3.0215    1.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686   -2.6744   -0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8904   -2.3793   -1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6260   -1.6791   -0.0273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8727   -1.0202   -0.5948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6289    0.1068   -1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6283   -1.3248    1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8137   -2.4080   -0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2509   -2.3429    1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5909    0.3026    2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8467   -1.3211    2.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381    1.2753    1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616    0.3355    2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4111    1.7228   -3.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252    2.5114   -3.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    1.0443    0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6563    1.9555   -0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4867   -0.9869   -2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0205    0.4557    1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9346    0.5034    2.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4110    3.3746    1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866    1.3465    2.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2475    3.6630    0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866    4.6809   -0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5596   -0.9681    2.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836   -2.1605   -1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2787   -3.7766   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4528   -3.3247   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107   -1.7722   -2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9562   -2.4051    0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4092   -1.8234   -1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3234    0.9403   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8924   -0.1661   -2.5755 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  1
  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  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32  2  1  0
 26  5  1  0
 31  5  1  0
 24  6  1  0
 33  7  1  0
 22 12  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  8 41  1  0
  9 42  1  0
 12 43  1  1
 14 44  1  6
 17 45  1  0
 18 46  1  1
 19 47  1  0
 20 48  1  1
 21 49  1  0
 22 50  1  1
 23 51  1  0
 26 52  1  1
 29 53  1  0
 29 54  1  0
 30 55  1  0
 30 56  1  0
 31 57  1  1
 32 58  1  6
 33 59  1  0
 33 60  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Hydromorphone 3-b-O-glucuronide	Generator
Hydromorphone 3-β-O-glucuronide	Generator
Citrate, sildenafil	HMDB
Desmethyl sildenafil	HMDB
Sildenafil lactate	HMDB
1-((3-(6,7-Dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo(4,3-D)pyrimidin-5-yl)-4-ethoxyphenyl)sulfonyl)-4-methylpiperazine citrate	HMDB
Lactate, sildenafil	HMDB
NCX-911	HMDB
Nitrate, sildenafil	HMDB
Revatio	HMDB
Viagra	HMDB
Acetildenafil	HMDB
Sildenafil citrate	HMDB
Sildenafil, desmethyl	HMDB
Hydroxyhomosildenafil	HMDB
NCX 911	HMDB
Homosildenafil	HMDB
Sildenafil	HMDB
Sildenafil nitrate	HMDB

Chemical Formula

C₂₃H₂₇NO₉

Average Molecular Weight

461.4618

Monoisotopic Molecular Weight

461.168581467

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2,5,10-11,15-17,19-20,22,26-28H,3-4,6-8H2,1H3,(H,29,30)/t10-,11+,15+,16+,17-,19+,20-,22+,23-/m1/s1

InChI Key

VLSHIBYUEOPPRX-BITROGNRSA-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
Phenolic glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Phenanthrene
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
Isoquinolone
O-glycosyl compound
Glycosyl compound
Tetralin
Coumaran
Alkyl aryl ether
Aralkylamine
Beta-hydroxy acid
Monosaccharide
Fatty acyl
Benzenoid
Oxane
Piperidine
Hydroxy acid
Pyran
Amino acid or derivatives
Tertiary amine
Amino acid
Ketone
Tertiary aliphatic amine
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Organic nitrogen compound
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Amine
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Carbonyl group
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: HMDB0060930)

Organ

Kidney (HMDB: HMDB0060930)
Liver (HMDB: HMDB0060930)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060930)

Cellular substructure

Cytoplasm (HMDB: HMDB0060930)

Source

Endogenous

Endogenous (HMDB: HMDB0060930)

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	10.5 g/L	ALOGPS
logP	-0.28	ALOGPS
logP	-2.9	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	2.68	ChemAxon
pKa (Strongest Basic)	8.59	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	145.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	110.27 m³·mol⁻¹	ChemAxon
Polarizability	45.69 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]+	204.63	31661259
DarkChem	[M-H]-	199.323	31661259
DeepCCS	[M-2H]-	240.195	30932474
DeepCCS	[M+Na]+	214.354	30932474
AllCCS	[M+H]+	206.2	32859911
AllCCS	[M+H-H2O]+	204.3	32859911
AllCCS	[M+NH4]+	207.9	32859911
AllCCS	[M+Na]+	208.4	32859911
AllCCS	[M-H]-	200.9	32859911
AllCCS	[M+Na-2H]-	201.4	32859911
AllCCS	[M+HCOO]-	202.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydromorphone 3-beta-O-glucuronide	[H][C@]12CC3=C4C(O[C@@H]5C(=O)CC[C@H]1[C@]45CCN2C)=C(O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C3	4117.2	Standard polar	33892256
Hydromorphone 3-beta-O-glucuronide	[H][C@]12CC3=C4C(O[C@@H]5C(=O)CC[C@H]1[C@]45CCN2C)=C(O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C3	3541.2	Standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide	[H][C@]12CC3=C4C(O[C@@H]5C(=O)CC[C@H]1[C@]45CCN2C)=C(O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C3	3943.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hydromorphone 3-beta-O-glucuronide,1TMS,isomer #1	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]6O)=C4O[C@@H]2C(=O)CC[C@@H]3[C@@H]1C5	3731.5	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,1TMS,isomer #2	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]6O)=C4O[C@@H]2C(=O)CC[C@@H]3[C@@H]1C5	3759.6	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,1TMS,isomer #3	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[Si](C)(C)C)=C4O[C@@H]2C(=O)CC[C@@H]3[C@@H]1C5	3735.7	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,1TMS,isomer #4	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]6O)=C4O[C@@H]2C(=O)CC[C@@H]3[C@@H]1C5	3696.1	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,1TMS,isomer #5	CN1CC[C@@]23C4=C(O[Si](C)(C)C)CC[C@@H]2[C@@H]1CC1=CC=C(O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C(=C13)O4	3732.8	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,1TMS,isomer #6	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)=C4O[C@@H]2C(O[Si](C)(C)C)=CC[C@@H]3[C@@H]1C5	3701.5	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,2TMS,isomer #1	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]6O)=C4O[C@@H]2C(=O)CC[C@@H]3[C@@H]1C5	3695.4	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,2TMS,isomer #10	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]6O[Si](C)(C)C)=C4O[C@@H]2C(=O)CC[C@@H]3[C@@H]1C5	3691.1	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,2TMS,isomer #11	CN1CC[C@@]23C4=C(O[Si](C)(C)C)CC[C@@H]2[C@@H]1CC1=CC=C(O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C(=C13)O4	3688.8	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,2TMS,isomer #12	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[Si](C)(C)C)=C4O[C@@H]2C(O[Si](C)(C)C)=CC[C@@H]3[C@@H]1C5	3669.3	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,2TMS,isomer #13	CN1CC[C@@]23C4=C(O[Si](C)(C)C)CC[C@@H]2[C@@H]1CC1=CC=C(O[C@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C(=C13)O4	3656.4	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,2TMS,isomer #14	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]6O)=C4O[C@@H]2C(O[Si](C)(C)C)=CC[C@@H]3[C@@H]1C5	3626.2	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,2TMS,isomer #2	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]6O)=C4O[C@@H]2C(=O)CC[C@@H]3[C@@H]1C5	3717.8	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,2TMS,isomer #3	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]6O[Si](C)(C)C)=C4O[C@@H]2C(=O)CC[C@@H]3[C@@H]1C5	3723.3	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,2TMS,isomer #4	CN1CC[C@@]23C4=C(O[Si](C)(C)C)CC[C@@H]2[C@@H]1CC1=CC=C(O[C@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C(=C13)O4	3683.7	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,2TMS,isomer #5	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]6O)=C4O[C@@H]2C(O[Si](C)(C)C)=CC[C@@H]3[C@@H]1C5	3666.4	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,2TMS,isomer #6	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]6O)=C4O[C@@H]2C(=O)CC[C@@H]3[C@@H]1C5	3700.1	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,2TMS,isomer #7	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]6O[Si](C)(C)C)=C4O[C@@H]2C(=O)CC[C@@H]3[C@@H]1C5	3719.4	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,2TMS,isomer #8	CN1CC[C@@]23C4=C(O[Si](C)(C)C)CC[C@@H]2[C@@H]1CC1=CC=C(O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C(=C13)O4	3695.3	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,2TMS,isomer #9	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]6O)=C4O[C@@H]2C(O[Si](C)(C)C)=CC[C@@H]3[C@@H]1C5	3669.3	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,3TMS,isomer #1	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]6O)=C4O[C@@H]2C(=O)CC[C@@H]3[C@@H]1C5	3702.4	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,3TMS,isomer #10	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]6O[Si](C)(C)C)=C4O[C@@H]2C(=O)CC[C@@H]3[C@@H]1C5	3694.7	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,3TMS,isomer #11	CN1CC[C@@]23C4=C(O[Si](C)(C)C)CC[C@@H]2[C@@H]1CC1=CC=C(O[C@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C(=C13)O4	3670.2	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,3TMS,isomer #12	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]6O)=C4O[C@@H]2C(O[Si](C)(C)C)=CC[C@@H]3[C@@H]1C5	3651.1	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,3TMS,isomer #13	CN1CC[C@@]23C4=C(O[Si](C)(C)C)CC[C@@H]2[C@@H]1CC1=CC=C(O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(=C13)O4	3684.1	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,3TMS,isomer #14	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]6O[Si](C)(C)C)=C4O[C@@H]2C(O[Si](C)(C)C)=CC[C@@H]3[C@@H]1C5	3670.7	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,3TMS,isomer #15	CN1CC[C@@]23C4=C(O[Si](C)(C)C)CC[C@@H]2[C@@H]1CC1=CC=C(O[C@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C(=C13)O4	3668.2	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,3TMS,isomer #16	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]6O[Si](C)(C)C)=C4O[C@@H]2C(O[Si](C)(C)C)=CC[C@@H]3[C@@H]1C5	3654.8	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,3TMS,isomer #2	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]6O[Si](C)(C)C)=C4O[C@@H]2C(=O)CC[C@@H]3[C@@H]1C5	3708.7	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,3TMS,isomer #3	CN1CC[C@@]23C4=C(O[Si](C)(C)C)CC[C@@H]2[C@@H]1CC1=CC=C(O[C@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C(=C13)O4	3673.2	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,3TMS,isomer #4	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]6O)=C4O[C@@H]2C(O[Si](C)(C)C)=CC[C@@H]3[C@@H]1C5	3662.5	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,3TMS,isomer #5	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]6O[Si](C)(C)C)=C4O[C@@H]2C(=O)CC[C@@H]3[C@@H]1C5	3724.5	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,3TMS,isomer #6	CN1CC[C@@]23C4=C(O[Si](C)(C)C)CC[C@@H]2[C@@H]1CC1=CC=C(O[C@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C(=C13)O4	3687.6	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,3TMS,isomer #7	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]6O)=C4O[C@@H]2C(O[Si](C)(C)C)=CC[C@@H]3[C@@H]1C5	3674.9	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,3TMS,isomer #8	CN1CC[C@@]23C4=C(O[Si](C)(C)C)CC[C@@H]2[C@@H]1CC1=CC=C(O[C@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C(=C13)O4	3691.7	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,3TMS,isomer #9	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]6O[Si](C)(C)C)=C4O[C@@H]2C(O[Si](C)(C)C)=CC[C@@H]3[C@@H]1C5	3681.0	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,4TMS,isomer #1	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]6O[Si](C)(C)C)=C4O[C@@H]2C(=O)CC[C@@H]3[C@@H]1C5	3715.0	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,4TMS,isomer #2	CN1CC[C@@]23C4=C(O[Si](C)(C)C)CC[C@@H]2[C@@H]1CC1=CC=C(O[C@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C(=C13)O4	3680.5	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,4TMS,isomer #3	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]6O)=C4O[C@@H]2C(O[Si](C)(C)C)=CC[C@@H]3[C@@H]1C5	3673.9	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,4TMS,isomer #4	CN1CC[C@@]23C4=C(O[Si](C)(C)C)CC[C@@H]2[C@@H]1CC1=CC=C(O[C@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C(=C13)O4	3685.8	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,4TMS,isomer #5	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]6O[Si](C)(C)C)=C4O[C@@H]2C(O[Si](C)(C)C)=CC[C@@H]3[C@@H]1C5	3682.0	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,4TMS,isomer #6	CN1CC[C@@]23C4=C(O[Si](C)(C)C)CC[C@@H]2[C@@H]1CC1=CC=C(O[C@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(=C13)O4	3690.3	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,4TMS,isomer #7	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]6O[Si](C)(C)C)=C4O[C@@H]2C(O[Si](C)(C)C)=CC[C@@H]3[C@@H]1C5	3680.5	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,4TMS,isomer #8	CN1CC[C@@]23C4=C(O[Si](C)(C)C)CC[C@@H]2[C@@H]1CC1=CC=C(O[C@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(=C13)O4	3675.6	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,4TMS,isomer #9	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]6O[Si](C)(C)C)=C4O[C@@H]2C(O[Si](C)(C)C)=CC[C@@H]3[C@@H]1C5	3666.8	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,5TMS,isomer #1	CN1CC[C@@]23C4=C(O[Si](C)(C)C)CC[C@@H]2[C@@H]1CC1=CC=C(O[C@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(=C13)O4	3701.4	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,5TMS,isomer #1	CN1CC[C@@]23C4=C(O[Si](C)(C)C)CC[C@@H]2[C@@H]1CC1=CC=C(O[C@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(=C13)O4	3818.4	Standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,5TMS,isomer #1	CN1CC[C@@]23C4=C(O[Si](C)(C)C)CC[C@@H]2[C@@H]1CC1=CC=C(O[C@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(=C13)O4	4242.6	Standard polar	33892256
Hydromorphone 3-beta-O-glucuronide,5TMS,isomer #2	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]6O[Si](C)(C)C)=C4O[C@@H]2C(O[Si](C)(C)C)=CC[C@@H]3[C@@H]1C5	3697.0	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,5TMS,isomer #2	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]6O[Si](C)(C)C)=C4O[C@@H]2C(O[Si](C)(C)C)=CC[C@@H]3[C@@H]1C5	3762.9	Standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,5TMS,isomer #2	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]6O[Si](C)(C)C)=C4O[C@@H]2C(O[Si](C)(C)C)=CC[C@@H]3[C@@H]1C5	4209.8	Standard polar	33892256
Hydromorphone 3-beta-O-glucuronide,1TBDMS,isomer #1	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]6O)=C4O[C@@H]2C(=O)CC[C@@H]3[C@@H]1C5	3961.4	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,1TBDMS,isomer #2	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]6O)=C4O[C@@H]2C(=O)CC[C@@H]3[C@@H]1C5	3987.1	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,1TBDMS,isomer #3	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[Si](C)(C)C(C)(C)C)=C4O[C@@H]2C(=O)CC[C@@H]3[C@@H]1C5	3972.6	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,1TBDMS,isomer #4	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]6O)=C4O[C@@H]2C(=O)CC[C@@H]3[C@@H]1C5	3949.7	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,1TBDMS,isomer #5	CN1CC[C@@]23C4=C(O[Si](C)(C)C(C)(C)C)CC[C@@H]2[C@@H]1CC1=CC=C(O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C(=C13)O4	3978.9	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,1TBDMS,isomer #6	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)=C4O[C@@H]2C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]3[C@@H]1C5	3947.5	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,2TBDMS,isomer #1	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]6O)=C4O[C@@H]2C(=O)CC[C@@H]3[C@@H]1C5	4141.8	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,2TBDMS,isomer #10	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]6O[Si](C)(C)C(C)(C)C)=C4O[C@@H]2C(=O)CC[C@@H]3[C@@H]1C5	4144.7	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,2TBDMS,isomer #11	CN1CC[C@@]23C4=C(O[Si](C)(C)C(C)(C)C)CC[C@@H]2[C@@H]1CC1=CC=C(O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C(=C13)O4	4158.5	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,2TBDMS,isomer #12	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[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	4137.7	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,2TBDMS,isomer #13	CN1CC[C@@]23C4=C(O[Si](C)(C)C(C)(C)C)CC[C@@H]2[C@@H]1CC1=CC=C(O[C@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C(=C13)O4	4118.4	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,2TBDMS,isomer #14	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]6O)=C4O[C@@H]2C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]3[C@@H]1C5	4083.2	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,2TBDMS,isomer #2	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]6O)=C4O[C@@H]2C(=O)CC[C@@H]3[C@@H]1C5	4149.3	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,2TBDMS,isomer #3	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]6O[Si](C)(C)C(C)(C)C)=C4O[C@@H]2C(=O)CC[C@@H]3[C@@H]1C5	4152.9	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,2TBDMS,isomer #4	CN1CC[C@@]23C4=C(O[Si](C)(C)C(C)(C)C)CC[C@@H]2[C@@H]1CC1=CC=C(O[C@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C(=C13)O4	4147.3	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,2TBDMS,isomer #5	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]6O)=C4O[C@@H]2C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]3[C@@H]1C5	4127.5	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,2TBDMS,isomer #6	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]6O)=C4O[C@@H]2C(=O)CC[C@@H]3[C@@H]1C5	4150.8	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,2TBDMS,isomer #7	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]6O[Si](C)(C)C(C)(C)C)=C4O[C@@H]2C(=O)CC[C@@H]3[C@@H]1C5	4152.5	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,2TBDMS,isomer #8	CN1CC[C@@]23C4=C(O[Si](C)(C)C(C)(C)C)CC[C@@H]2[C@@H]1CC1=CC=C(O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C(=C13)O4	4163.8	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,2TBDMS,isomer #9	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]6O)=C4O[C@@H]2C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]3[C@@H]1C5	4140.0	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,3TBDMS,isomer #1	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]6O)=C4O[C@@H]2C(=O)CC[C@@H]3[C@@H]1C5	4317.1	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,3TBDMS,isomer #10	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]6O[Si](C)(C)C(C)(C)C)=C4O[C@@H]2C(=O)CC[C@@H]3[C@@H]1C5	4318.8	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,3TBDMS,isomer #11	CN1CC[C@@]23C4=C(O[Si](C)(C)C(C)(C)C)CC[C@@H]2[C@@H]1CC1=CC=C(O[C@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C(=C13)O4	4296.4	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,3TBDMS,isomer #12	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]6O)=C4O[C@@H]2C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]3[C@@H]1C5	4294.8	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,3TBDMS,isomer #13	CN1CC[C@@]23C4=C(O[Si](C)(C)C(C)(C)C)CC[C@@H]2[C@@H]1CC1=CC=C(O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C(=C13)O4	4317.4	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,3TBDMS,isomer #14	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]6O[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	4313.5	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,3TBDMS,isomer #15	CN1CC[C@@]23C4=C(O[Si](C)(C)C(C)(C)C)CC[C@@H]2[C@@H]1CC1=CC=C(O[C@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C(=C13)O4	4311.8	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,3TBDMS,isomer #16	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]6O[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	4306.9	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,3TBDMS,isomer #2	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]6O[Si](C)(C)C(C)(C)C)=C4O[C@@H]2C(=O)CC[C@@H]3[C@@H]1C5	4323.0	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,3TBDMS,isomer #3	CN1CC[C@@]23C4=C(O[Si](C)(C)C(C)(C)C)CC[C@@H]2[C@@H]1CC1=CC=C(O[C@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C(=C13)O4	4305.6	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,3TBDMS,isomer #4	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]6O)=C4O[C@@H]2C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]3[C@@H]1C5	4302.2	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,3TBDMS,isomer #5	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]6O[Si](C)(C)C(C)(C)C)=C4O[C@@H]2C(=O)CC[C@@H]3[C@@H]1C5	4333.1	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,3TBDMS,isomer #6	CN1CC[C@@]23C4=C(O[Si](C)(C)C(C)(C)C)CC[C@@H]2[C@@H]1CC1=CC=C(O[C@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C(=C13)O4	4313.8	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,3TBDMS,isomer #7	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]6O)=C4O[C@@H]2C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]3[C@@H]1C5	4310.0	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,3TBDMS,isomer #8	CN1CC[C@@]23C4=C(O[Si](C)(C)C(C)(C)C)CC[C@@H]2[C@@H]1CC1=CC=C(O[C@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C(=C13)O4	4321.2	Semi standard non polar	33892256
Hydromorphone 3-beta-O-glucuronide,3TBDMS,isomer #9	CN1CC[C@@]23C4=C5C=CC(O[C@H]6O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]6O[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	4317.0	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-beta-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-9116300000-a2830734c3ac61958ab9	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydromorphone 3-beta-O-glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-03dr-7163049000-0df6755e790d8a6f5a4a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydromorphone 3-beta-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydromorphone 3-beta-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydromorphone 3-beta-O-glucuronide GC-MS (TBDMS_2_7) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydromorphone 3-beta-O-glucuronide 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-beta-O-glucuronide 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-beta-O-glucuronide GC-MS (TBDMS_3_13) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydromorphone 3-beta-O-glucuronide GC-MS (TBDMS_3_14) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydromorphone 3-beta-O-glucuronide GC-MS ("Hydromorphone 3-beta-O-glucuronide,2TBDMS,#7" 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-beta-O-glucuronide 10V, Positive-QTOF	splash10-01pc-0090700000-45ae5b424c460a637baf	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydromorphone 3-beta-O-glucuronide 20V, Positive-QTOF	splash10-000i-0090000000-ce28e04651b6d1d0febf	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydromorphone 3-beta-O-glucuronide 40V, Positive-QTOF	splash10-0avr-3190000000-e20c26a7f1eebbe8c151	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydromorphone 3-beta-O-glucuronide 10V, Negative-QTOF	splash10-03e9-1240900000-604cbfd58ff153748807	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydromorphone 3-beta-O-glucuronide 20V, Negative-QTOF	splash10-001i-1190200000-d6df654d71e8f4969dba	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydromorphone 3-beta-O-glucuronide 40V, Negative-QTOF	splash10-001i-3190000000-02faffd0d5b94a1f9d8f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydromorphone 3-beta-O-glucuronide 10V, Positive-QTOF	splash10-03di-0020900000-fded2e5cf097ef09d70c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydromorphone 3-beta-O-glucuronide 20V, Positive-QTOF	splash10-03dl-0102900000-75f6615b9dac5764178f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydromorphone 3-beta-O-glucuronide 40V, Positive-QTOF	splash10-03xr-1225900000-b60e838aef1464d7444b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydromorphone 3-beta-O-glucuronide 10V, Negative-QTOF	splash10-03di-0000900000-122b566ef58d51daafca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydromorphone 3-beta-O-glucuronide 20V, Negative-QTOF	splash10-01q9-5081900000-1c8180a72d535c3210b5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydromorphone 3-beta-O-glucuronide 40V, Negative-QTOF	splash10-0a4i-9044300000-1874886a5f8298941645	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

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

30778611

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131769997

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 Hydromorphone 3-beta-O-glucuronide (HMDB0060930)

MOL for HMDB0060930 (Hydromorphone 3-beta-O-glucuronide)

3D MOL for HMDB0060930 (Hydromorphone 3-beta-O-glucuronide)

3D SDF for HMDB0060930 (Hydromorphone 3-beta-O-glucuronide)

3D-SDF for HMDB0060930 (Hydromorphone 3-beta-O-glucuronide)

PDB for HMDB0060930 (Hydromorphone 3-beta-O-glucuronide)

3D PDB for HMDB0060930 (Hydromorphone 3-beta-O-glucuronide)

SMILES for HMDB0060930 (Hydromorphone 3-beta-O-glucuronide)

INCHI for HMDB0060930 (Hydromorphone 3-beta-O-glucuronide)

Structure for HMDB0060930 (Hydromorphone 3-beta-O-glucuronide)

3D Structure for HMDB0060930 (Hydromorphone 3-beta-O-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra