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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 19:01:38 UTC

Update Date

2021-09-14 15:45:57 UTC

HMDB ID

HMDB0060820

Secondary Accession Numbers

HMDB60820

Metabolite Identification

Common Name

Dihydroisomorphine-3-glucuronide

Description

Dihydroisomorphine-3-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 07041312012D          

 33 38  0  0  1  0            999 V2000
   -1.2760    1.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067    0.4567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9458   -0.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1478   -0.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -0.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159   -1.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399   -1.6865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905   -0.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813   -0.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664   -1.3093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634   -2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3753   -2.3227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1724   -3.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574   -3.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545   -4.4805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5455   -3.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -4.0392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485   -2.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5366   -2.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844   -3.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813   -4.1289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992   -2.7639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0021    0.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224    0.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154    0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272    0.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381    0.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766   -0.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004   -0.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347   -1.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055   -1.7448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2867   -2.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608   -0.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  9 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  6 31  1  0  0  0  0
 31 32  1  6  0  0  0
 25 33  2  0  0  0  0
  5 33  1  0  0  0  0
  8 33  1  0  0  0  0
M  END

HMDB0060820
     RDKit          3D
Dihydroisomorphine-3-glucuronide
 62 67  0  0  0  0  0  0  0  0999 V2000
   -6.3374   -0.1707    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9299   -0.0335    0.9699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4311   -1.3363    1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9492   -1.5041    1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4169   -0.9730   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4735    0.1221    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078    1.3845    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293    2.3202    0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3970    1.9422    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150    0.6418    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224    0.2243    0.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798    0.9685    0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0307    1.0114   -0.5947 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0140    0.0456   -0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5926    0.0072   -2.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832    0.7715   -2.9004 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6183   -0.8832   -2.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1225    0.4993    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1066   -0.4820    0.3619 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5466    0.7313    1.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8143    2.0760    1.9892 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0727    0.4937    1.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8766   -0.8775    1.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812   -0.3103    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497   -1.6598   -0.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102   -1.9399   -0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2913   -1.5650   -2.3046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3059   -0.5978   -2.4077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240   -1.1512   -3.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892    0.0049   -2.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5827   -0.4625   -0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2319    0.6186   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3328    1.7071    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7305   -1.1717    0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4289   -0.1175   -0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9518    0.6446    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6881   -1.5525    2.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9605   -2.1409    0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066   -1.1030    2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7454   -2.6082    1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1581    3.3498    0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344    2.6969    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9998    2.0165    0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525   -0.9619   -0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5038   -1.8878   -2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029    1.3919   -0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4461   -0.4905    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0942    0.1260    2.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9320    2.6347    1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7229    0.9763    2.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1008   -1.0743    2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118   -2.9727   -0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836   -2.4759   -2.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390    0.3068   -2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2505   -0.8185   -4.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2559   -1.9756   -3.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1200    0.2385   -2.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5751    0.9209   -2.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3143   -1.2773   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9983    1.0985   -0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6364    1.9491    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530    2.6548   -0.2216 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
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  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  1  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  0
 14 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 26 52  1  0
 27 53  1  6
 28 54  1  0
 29 55  1  0
 29 56  1  0
 30 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 33 61  1  0
 33 62  1  0
M  END

  Mrv0541 07041312012D          

 33 38  0  0  1  0            999 V2000
   -1.2760    1.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067    0.4567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9458   -0.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1478   -0.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -0.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159   -1.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399   -1.6865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905   -0.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813   -0.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664   -1.3093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634   -2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3753   -2.3227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1724   -3.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574   -3.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545   -4.4805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1306   -4.0392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485   -2.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5366   -2.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844   -3.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813   -4.1289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992   -2.7639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0021    0.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224    0.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154    0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272    0.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381    0.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766   -0.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004   -0.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347   -1.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055   -1.7448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2867   -2.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608   -0.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  6 31  1  0  0  0  0
 31 32  1  6  0  0  0
 25 33  2  0  0  0  0
  5 33  1  0  0  0  0
  8 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060820

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCC23C4OC5=C(OC6OC(C(O)C(O)C6O)C(O)=O)C=CC(CC1C2CC[C@H]4O)=C35

> <INCHI_IDENTIFIER>
InChI=1S/C23H29NO9/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/h2,5,10-12,15-17,19-20,22,25-28H,3-4,6-8H2,1H3,(H,29,30)/t10?,11?,12-,15?,16?,17?,19?,20?,22?,23?/m1/s1

> <INCHI_KEY>
KCPRJVDBLLJBMF-LGPQXENESA-N

> <FORMULA>
C23H29NO9

> <MOLECULAR_WEIGHT>
463.4777

> <EXACT_MASS>
463.184231531

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
46.44847551106341

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-{[(14R)-14-hydroxy-4-methyl-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>
-0.70

> <JCHEM_LOGP>
-3.275878499747785

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.212166177567177

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6757116983619986

> <JCHEM_PKA_STRONGEST_BASIC>
9.310685293455304

> <JCHEM_POLAR_SURFACE_AREA>
149.15

> <JCHEM_REFRACTIVITY>
111.17159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-{[(14R)-14-hydroxy-4-methyl-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

$$$$

HMDB0060820
     RDKit          3D
Dihydroisomorphine-3-glucuronide
 62 67  0  0  0  0  0  0  0  0999 V2000
   -6.3374   -0.1707    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9299   -0.0335    0.9699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4311   -1.3363    1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9492   -1.5041    1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4169   -0.9730   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4735    0.1221    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078    1.3845    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293    2.3202    0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3970    1.9422    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150    0.6418    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224    0.2243    0.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798    0.9685    0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0307    1.0114   -0.5947 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0140    0.0456   -0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5926    0.0072   -2.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832    0.7715   -2.9004 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6183   -0.8832   -2.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1225    0.4993    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1066   -0.4820    0.3619 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5466    0.7313    1.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8143    2.0760    1.9892 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0727    0.4937    1.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8766   -0.8775    1.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812   -0.3103    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497   -1.6598   -0.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102   -1.9399   -0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2913   -1.5650   -2.3046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3059   -0.5978   -2.4077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240   -1.1512   -3.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892    0.0049   -2.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5827   -0.4625   -0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2319    0.6186   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3328    1.7071    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7305   -1.1717    0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4289   -0.1175   -0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9518    0.6446    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6881   -1.5525    2.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9605   -2.1409    0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066   -1.1030    2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7454   -2.6082    1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1581    3.3498    0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344    2.6969    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9998    2.0165    0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525   -0.9619   -0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5038   -1.8878   -2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029    1.3919   -0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4461   -0.4905    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0942    0.1260    2.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9320    2.6347    1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7229    0.9763    2.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1008   -1.0743    2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118   -2.9727   -0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836   -2.4759   -2.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390    0.3068   -2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2505   -0.8185   -4.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2559   -1.9756   -3.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1200    0.2385   -2.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5751    0.9209   -2.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3143   -1.2773   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9983    1.0985   -0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6364    1.9491    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530    2.6548   -0.2216 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
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  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  1  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  0
 14 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 26 52  1  0
 27 53  1  6
 28 54  1  0
 29 55  1  0
 29 56  1  0
 30 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 33 61  1  0
 33 62  1  0
M  END

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0      -2.382   1.950   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.319   0.852   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -1.766  -0.679   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.276  -1.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.329  -1.256   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.336  -2.810   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.874  -3.148   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.716  -1.820   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.192  -1.376   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.284  -2.444   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.905  -3.924   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.434  -4.336   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.055  -5.815   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.147  -6.884   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.768  -8.364   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.618  -6.472   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.710  -7.540   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.997  -4.992   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.468  -4.580   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.584  -6.227   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.205  -7.707   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.492  -5.159   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.604   0.114   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.522   1.213   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.015   0.893   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.731   1.857   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.258   1.259   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.703  -0.146   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.747  -0.631   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.372  -2.205   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.197  -3.257   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.535  -4.747   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.727  -0.661   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   27                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   28   33                                             
CONECT    6    5    7   31                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   33                                                  
CONECT    9    8   10   23                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   11   19                                                  
CONECT   19   18                                                            
CONECT   20   13   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    9   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26    2   28                                                  
CONECT   28   27    5   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30    6   32                                                  
CONECT   32   31                                                            
CONECT   33   25    5    8                                                  
MASTER        0    0    0    0    0    0    0    0   33    0   76    0
END

COMPND    HMDB0060820
HETATM    1  C1  UNL     1      -6.337  -0.171   0.615  1.00  0.00           C  
HETATM    2  N1  UNL     1      -4.930  -0.033   0.970  1.00  0.00           N  
HETATM    3  C2  UNL     1      -4.431  -1.336   1.272  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.949  -1.504   1.136  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.417  -0.973  -0.153  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.474   0.122   0.128  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.908   1.384   0.379  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.929   2.320   0.639  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.397   1.942   0.630  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.815   0.642   0.367  1.00  0.00           C  
HETATM   11  O1  UNL     1       2.122   0.224   0.348  1.00  0.00           O  
HETATM   12  C10 UNL     1       3.280   0.969   0.576  1.00  0.00           C  
HETATM   13  O2  UNL     1       4.031   1.011  -0.595  1.00  0.00           O  
HETATM   14  C11 UNL     1       5.014   0.046  -0.637  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.593   0.007  -2.002  1.00  0.00           C  
HETATM   16  O3  UNL     1       5.183   0.771  -2.900  1.00  0.00           O  
HETATM   17  O4  UNL     1       6.618  -0.883  -2.343  1.00  0.00           O  
HETATM   18  C13 UNL     1       6.122   0.499   0.296  1.00  0.00           C  
HETATM   19  O5  UNL     1       7.107  -0.482   0.362  1.00  0.00           O  
HETATM   20  C14 UNL     1       5.547   0.731   1.641  1.00  0.00           C  
HETATM   21  O6  UNL     1       5.814   2.076   1.989  1.00  0.00           O  
HETATM   22  C15 UNL     1       4.073   0.494   1.760  1.00  0.00           C  
HETATM   23  O7  UNL     1       3.877  -0.878   1.925  1.00  0.00           O  
HETATM   24  C16 UNL     1      -0.181  -0.310   0.103  1.00  0.00           C  
HETATM   25  O8  UNL     1      -0.250  -1.660  -0.200  1.00  0.00           O  
HETATM   26  C17 UNL     1      -1.510  -1.940  -0.875  1.00  0.00           C  
HETATM   27  C18 UNL     1      -1.291  -1.565  -2.305  1.00  0.00           C  
HETATM   28  O9  UNL     1      -0.306  -0.598  -2.408  1.00  0.00           O  
HETATM   29  C19 UNL     1      -2.524  -1.151  -3.036  1.00  0.00           C  
HETATM   30  C20 UNL     1      -3.189   0.005  -2.326  1.00  0.00           C  
HETATM   31  C21 UNL     1      -3.583  -0.462  -0.960  1.00  0.00           C  
HETATM   32  C22 UNL     1      -4.232   0.619  -0.124  1.00  0.00           C  
HETATM   33  C23 UNL     1      -3.333   1.707   0.346  1.00  0.00           C  
HETATM   34  H1  UNL     1      -6.731  -1.172   0.889  1.00  0.00           H  
HETATM   35  H2  UNL     1      -6.429  -0.118  -0.504  1.00  0.00           H  
HETATM   36  H3  UNL     1      -6.952   0.645   1.024  1.00  0.00           H  
HETATM   37  H4  UNL     1      -4.688  -1.553   2.348  1.00  0.00           H  
HETATM   38  H5  UNL     1      -4.960  -2.141   0.689  1.00  0.00           H  
HETATM   39  H6  UNL     1      -2.407  -1.103   2.029  1.00  0.00           H  
HETATM   40  H7  UNL     1      -2.745  -2.608   1.158  1.00  0.00           H  
HETATM   41  H8  UNL     1      -1.158   3.350   0.851  1.00  0.00           H  
HETATM   42  H9  UNL     1       1.134   2.697   0.836  1.00  0.00           H  
HETATM   43  H10 UNL     1       3.000   2.016   0.789  1.00  0.00           H  
HETATM   44  H11 UNL     1       4.652  -0.962  -0.389  1.00  0.00           H  
HETATM   45  H12 UNL     1       6.504  -1.888  -2.237  1.00  0.00           H  
HETATM   46  H13 UNL     1       6.603   1.392  -0.155  1.00  0.00           H  
HETATM   47  H14 UNL     1       7.446  -0.491   1.291  1.00  0.00           H  
HETATM   48  H15 UNL     1       6.094   0.126   2.390  1.00  0.00           H  
HETATM   49  H16 UNL     1       5.932   2.635   1.193  1.00  0.00           H  
HETATM   50  H17 UNL     1       3.723   0.976   2.698  1.00  0.00           H  
HETATM   51  H18 UNL     1       3.101  -1.074   2.524  1.00  0.00           H  
HETATM   52  H19 UNL     1      -1.812  -2.973  -0.713  1.00  0.00           H  
HETATM   53  H20 UNL     1      -0.884  -2.476  -2.833  1.00  0.00           H  
HETATM   54  H21 UNL     1      -0.639   0.307  -2.515  1.00  0.00           H  
HETATM   55  H22 UNL     1      -2.250  -0.818  -4.041  1.00  0.00           H  
HETATM   56  H23 UNL     1      -3.256  -1.976  -3.081  1.00  0.00           H  
HETATM   57  H24 UNL     1      -4.120   0.239  -2.883  1.00  0.00           H  
HETATM   58  H25 UNL     1      -2.575   0.921  -2.320  1.00  0.00           H  
HETATM   59  H26 UNL     1      -4.314  -1.277  -1.056  1.00  0.00           H  
HETATM   60  H27 UNL     1      -4.998   1.099  -0.803  1.00  0.00           H  
HETATM   61  H28 UNL     1      -3.636   1.949   1.403  1.00  0.00           H  
HETATM   62  H29 UNL     1      -3.453   2.655  -0.222  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   29   53
CONECT   28   54
CONECT   29   30   55   56
CONECT   30   31   57   58
CONECT   31   32   59
CONECT   32   33   60
CONECT   33   61   62
END

HMDB0060820
     RDKit          3D
Dihydroisomorphine-3-glucuronide
 62 67  0  0  0  0  0  0  0  0999 V2000
   -6.3374   -0.1707    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9299   -0.0335    0.9699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4311   -1.3363    1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9492   -1.5041    1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4169   -0.9730   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4735    0.1221    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078    1.3845    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293    2.3202    0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3970    1.9422    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150    0.6418    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224    0.2243    0.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798    0.9685    0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0307    1.0114   -0.5947 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0140    0.0456   -0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5926    0.0072   -2.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832    0.7715   -2.9004 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6183   -0.8832   -2.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1225    0.4993    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1066   -0.4820    0.3619 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5466    0.7313    1.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8143    2.0760    1.9892 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0727    0.4937    1.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8766   -0.8775    1.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812   -0.3103    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497   -1.6598   -0.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102   -1.9399   -0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2913   -1.5650   -2.3046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3059   -0.5978   -2.4077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240   -1.1512   -3.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892    0.0049   -2.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5827   -0.4625   -0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2319    0.6186   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3328    1.7071    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7305   -1.1717    0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4289   -0.1175   -0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9518    0.6446    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6881   -1.5525    2.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9605   -2.1409    0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066   -1.1030    2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7454   -2.6082    1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1581    3.3498    0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344    2.6969    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9998    2.0165    0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525   -0.9619   -0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5038   -1.8878   -2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029    1.3919   -0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4461   -0.4905    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0942    0.1260    2.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9320    2.6347    1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7229    0.9763    2.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1008   -1.0743    2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118   -2.9727   -0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836   -2.4759   -2.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390    0.3068   -2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2505   -0.8185   -4.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2559   -1.9756   -3.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1200    0.2385   -2.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5751    0.9209   -2.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3143   -1.2773   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9983    1.0985   -0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6364    1.9491    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530    2.6548   -0.2216 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
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  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  1  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  0
 14 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 26 52  1  0
 27 53  1  6
 28 54  1  0
 29 55  1  0
 29 56  1  0
 30 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 33 61  1  0
 33 62  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₂₉NO₉

Average Molecular Weight

463.4777

Monoisotopic Molecular Weight

463.184231531

IUPAC Name

3,4,5-trihydroxy-6-{[(14R)-14-hydroxy-4-methyl-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

3,4,5-trihydroxy-6-{[(14R)-14-hydroxy-4-methyl-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

CN1CCC23C4OC5=C(OC6OC(C(O)C(O)C6O)C(O)=O)C=CC(CC1C2CC[C@H]4O)=C35

InChI Identifier

InChI=1S/C23H29NO9/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/h2,5,10-12,15-17,19-20,22,25-28H,3-4,6-8H2,1H3,(H,29,30)/t10?,11?,12-,15?,16?,17?,19?,20?,22?,23?/m1/s1

InChI Key

KCPRJVDBLLJBMF-LGPQXENESA-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
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Tetralin
Coumaran
Alkyl aryl ether
Beta-hydroxy acid
Aralkylamine
Monosaccharide
Hydroxy acid
Pyran
Oxane
Fatty acyl
Piperidine
Benzenoid
Cyclic alcohol
Tertiary amine
Tertiary aliphatic amine
Amino acid or derivatives
Amino acid
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Amine
Organopnictogen compound
Organic oxide
Organooxygen compound
Carbonyl group
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: HMDB0060820)

Organ

Kidney (HMDB: HMDB0060820)
Liver (HMDB: HMDB0060820)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060820)

Cellular substructure

Cytoplasm (HMDB: HMDB0060820)

Source

Endogenous

Endogenous (HMDB: HMDB0060820)

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	11.4 g/L	ALOGPS
logP	-0.7	ALOGPS
logP	-3.3	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	2.68	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	149.15 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	111.17 m³·mol⁻¹	ChemAxon
Polarizability	46.45 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]+	203.447	31661259
DarkChem	[M-H]-	199.519	31661259
DeepCCS	[M-2H]-	224.505	30932474
DeepCCS	[M+Na]+	199.826	30932474
AllCCS	[M+H]+	207.7	32859911
AllCCS	[M+H-H2O]+	205.8	32859911
AllCCS	[M+NH4]+	209.4	32859911
AllCCS	[M+Na]+	209.9	32859911
AllCCS	[M-H]-	201.4	32859911
AllCCS	[M+Na-2H]-	201.9	32859911
AllCCS	[M+HCOO]-	202.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydroisomorphine-3-glucuronide	CN1CCC23C4OC5=C(OC6OC(C(O)C(O)C6O)C(O)=O)C=CC(CC1C2CC[C@H]4O)=C35	4118.5	Standard polar	33892256
Dihydroisomorphine-3-glucuronide	CN1CCC23C4OC5=C(OC6OC(C(O)C(O)C6O)C(O)=O)C=CC(CC1C2CC[C@H]4O)=C35	3767.4	Standard non polar	33892256
Dihydroisomorphine-3-glucuronide	CN1CCC23C4OC5=C(OC6OC(C(O)C(O)C6O)C(O)=O)C=CC(CC1C2CC[C@H]4O)=C35	4001.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dihydroisomorphine-3-glucuronide,1TMS,isomer #1	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O)=C4OC2[C@H](O)CCC3C1C5	3800.7	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,1TMS,isomer #2	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O)=C4OC2[C@H](O)CCC3C1C5	3824.0	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,1TMS,isomer #3	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C)=C4OC2[C@H](O)CCC3C1C5	3819.7	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,1TMS,isomer #4	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O)=C4OC2[C@H](O)CCC3C1C5	3782.2	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,1TMS,isomer #5	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O)C(O)C6O)=C4OC2[C@H](O[Si](C)(C)C)CCC3C1C5	3829.0	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,2TMS,isomer #1	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)=C4OC2[C@H](O)CCC3C1C5	3713.3	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,2TMS,isomer #10	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O)=C4OC2[C@H](O[Si](C)(C)C)CCC3C1C5	3717.0	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,2TMS,isomer #2	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)=C4OC2[C@H](O)CCC3C1C5	3740.0	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,2TMS,isomer #3	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)=C4OC2[C@H](O)CCC3C1C5	3738.1	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,2TMS,isomer #4	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O)=C4OC2[C@H](O[Si](C)(C)C)CCC3C1C5	3730.1	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,2TMS,isomer #5	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)=C4OC2[C@H](O)CCC3C1C5	3721.5	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,2TMS,isomer #6	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)=C4OC2[C@H](O)CCC3C1C5	3751.1	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,2TMS,isomer #7	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O)=C4OC2[C@H](O[Si](C)(C)C)CCC3C1C5	3754.0	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,2TMS,isomer #8	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)=C4OC2[C@H](O)CCC3C1C5	3705.4	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,2TMS,isomer #9	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C)=C4OC2[C@H](O[Si](C)(C)C)CCC3C1C5	3748.6	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,3TMS,isomer #1	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)=C4OC2[C@H](O)CCC3C1C5	3680.1	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,3TMS,isomer #10	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)=C4OC2[C@H](O[Si](C)(C)C)CCC3C1C5	3666.3	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,3TMS,isomer #2	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)=C4OC2[C@H](O)CCC3C1C5	3678.4	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,3TMS,isomer #3	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)=C4OC2[C@H](O[Si](C)(C)C)CCC3C1C5	3674.5	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,3TMS,isomer #4	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)=C4OC2[C@H](O)CCC3C1C5	3697.3	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,3TMS,isomer #5	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)=C4OC2[C@H](O[Si](C)(C)C)CCC3C1C5	3698.7	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,3TMS,isomer #6	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)=C4OC2[C@H](O[Si](C)(C)C)CCC3C1C5	3697.1	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,3TMS,isomer #7	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)=C4OC2[C@H](O)CCC3C1C5	3674.0	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,3TMS,isomer #8	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)=C4OC2[C@H](O[Si](C)(C)C)CCC3C1C5	3682.5	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,3TMS,isomer #9	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)=C4OC2[C@H](O[Si](C)(C)C)CCC3C1C5	3706.3	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,4TMS,isomer #1	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)=C4OC2[C@H](O)CCC3C1C5	3665.9	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,4TMS,isomer #2	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)=C4OC2[C@H](O[Si](C)(C)C)CCC3C1C5	3678.5	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,4TMS,isomer #3	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)=C4OC2[C@H](O[Si](C)(C)C)CCC3C1C5	3677.5	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,4TMS,isomer #4	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)=C4OC2[C@H](O[Si](C)(C)C)CCC3C1C5	3690.0	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,4TMS,isomer #5	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)=C4OC2[C@H](O[Si](C)(C)C)CCC3C1C5	3667.0	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,5TMS,isomer #1	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)=C4OC2[C@H](O[Si](C)(C)C)CCC3C1C5	3677.3	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,1TBDMS,isomer #1	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)=C4OC2[C@H](O)CCC3C1C5	4029.3	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,1TBDMS,isomer #2	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)=C4OC2[C@H](O)CCC3C1C5	4053.7	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,1TBDMS,isomer #3	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)=C4OC2[C@H](O)CCC3C1C5	4048.3	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,1TBDMS,isomer #4	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)=C4OC2[C@H](O)CCC3C1C5	4015.8	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,1TBDMS,isomer #5	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O)C(O)C6O)=C4OC2[C@H](O[Si](C)(C)C(C)(C)C)CCC3C1C5	4049.1	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,2TBDMS,isomer #1	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)=C4OC2[C@H](O)CCC3C1C5	4180.3	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,2TBDMS,isomer #10	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)=C4OC2[C@H](O[Si](C)(C)C(C)(C)C)CCC3C1C5	4175.0	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,2TBDMS,isomer #2	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C6O)=C4OC2[C@H](O)CCC3C1C5	4185.8	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,2TBDMS,isomer #3	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C6O[Si](C)(C)C(C)(C)C)=C4OC2[C@H](O)CCC3C1C5	4194.7	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,2TBDMS,isomer #4	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)=C4OC2[C@H](O[Si](C)(C)C(C)(C)C)CCC3C1C5	4182.7	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,2TBDMS,isomer #5	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)=C4OC2[C@H](O)CCC3C1C5	4172.6	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,2TBDMS,isomer #6	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C6O[Si](C)(C)C(C)(C)C)=C4OC2[C@H](O)CCC3C1C5	4206.9	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,2TBDMS,isomer #7	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)=C4OC2[C@H](O[Si](C)(C)C(C)(C)C)CCC3C1C5	4198.3	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,2TBDMS,isomer #8	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)=C4OC2[C@H](O)CCC3C1C5	4171.2	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,2TBDMS,isomer #9	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)=C4OC2[C@H](O[Si](C)(C)C(C)(C)C)CCC3C1C5	4198.9	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,3TBDMS,isomer #1	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C6O)=C4OC2[C@H](O)CCC3C1C5	4336.9	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,3TBDMS,isomer #10	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)=C4OC2[C@H](O[Si](C)(C)C(C)(C)C)CCC3C1C5	4330.4	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,3TBDMS,isomer #2	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[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)=C4OC2[C@H](O)CCC3C1C5	4346.7	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,3TBDMS,isomer #3	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)=C4OC2[C@H](O[Si](C)(C)C(C)(C)C)CCC3C1C5	4337.2	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,3TBDMS,isomer #4	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)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)=C4OC2[C@H](O)CCC3C1C5	4371.3	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,3TBDMS,isomer #5	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C6O)=C4OC2[C@H](O[Si](C)(C)C(C)(C)C)CCC3C1C5	4344.0	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,3TBDMS,isomer #6	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C6O[Si](C)(C)C(C)(C)C)=C4OC2[C@H](O[Si](C)(C)C(C)(C)C)CCC3C1C5	4350.8	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,3TBDMS,isomer #7	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[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)=C4OC2[C@H](O)CCC3C1C5	4336.0	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,3TBDMS,isomer #8	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)=C4OC2[C@H](O[Si](C)(C)C(C)(C)C)CCC3C1C5	4318.4	Semi standard non polar	33892256
Dihydroisomorphine-3-glucuronide,3TBDMS,isomer #9	CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C6O[Si](C)(C)C(C)(C)C)=C4OC2[C@H](O[Si](C)(C)C(C)(C)C)CCC3C1C5	4363.6	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 - Dihydroisomorphine-3-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4m-9015400000-6a27eb333a2aa96b2a28	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroisomorphine-3-glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-03y0-5152039000-cd1aa4151b33c3cb6394	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroisomorphine-3-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroisomorphine-3-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroisomorphine-3-glucuronide GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroisomorphine-3-glucuronide GC-MS (TBDMS_3_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroisomorphine-3-glucuronide GC-MS (TBDMS_3_7) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroisomorphine-3-glucuronide GC-MS (TBDMS_3_9) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroisomorphine-3-glucuronide GC-MS ("Dihydroisomorphine-3-glucuronide,2TBDMS,#6" 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 - Dihydroisomorphine-3-glucuronide 10V, Positive-QTOF	splash10-01w1-0090800000-328b4c5a5a149332d7f3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroisomorphine-3-glucuronide 20V, Positive-QTOF	splash10-0079-0090000000-fc1e32edb12f1a9a02fb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroisomorphine-3-glucuronide 40V, Positive-QTOF	splash10-00dr-1190000000-332c003362ec0cfeac25	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroisomorphine-3-glucuronide 10V, Negative-QTOF	splash10-03y0-1240900000-84fddcad33d818069b57	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroisomorphine-3-glucuronide 20V, Negative-QTOF	splash10-000i-1190300000-590fc89c904a8428bed3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroisomorphine-3-glucuronide 40V, Negative-QTOF	splash10-000i-3190000000-4698ae9d36f4643472f2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroisomorphine-3-glucuronide 10V, Negative-QTOF	splash10-03di-0010900000-3f5489108239585d8068	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroisomorphine-3-glucuronide 20V, Negative-QTOF	splash10-0550-7189500000-619291e261c441104132	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroisomorphine-3-glucuronide 40V, Negative-QTOF	splash10-052s-4093100000-c5157487d921e154826d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroisomorphine-3-glucuronide 10V, Positive-QTOF	splash10-03dj-0000900000-73d40b8e2a95eef41eb3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroisomorphine-3-glucuronide 20V, Positive-QTOF	splash10-01s2-0019700000-ef01cd6ba0387481af09	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroisomorphine-3-glucuronide 40V, Positive-QTOF	splash10-053u-3229200000-bb843be44d5a3de727dc	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

131769964

PDB ID

Not Available

ChEBI ID

176333

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 Dihydroisomorphine-3-glucuronide (HMDB0060820)

MOL for HMDB0060820 (Dihydroisomorphine-3-glucuronide)

3D MOL for HMDB0060820 (Dihydroisomorphine-3-glucuronide)

3D SDF for HMDB0060820 (Dihydroisomorphine-3-glucuronide)

3D-SDF for HMDB0060820 (Dihydroisomorphine-3-glucuronide)

PDB for HMDB0060820 (Dihydroisomorphine-3-glucuronide)

3D PDB for HMDB0060820 (Dihydroisomorphine-3-glucuronide)

SMILES for HMDB0060820 (Dihydroisomorphine-3-glucuronide)

INCHI for HMDB0060820 (Dihydroisomorphine-3-glucuronide)

Structure for HMDB0060820 (Dihydroisomorphine-3-glucuronide)

3D Structure for HMDB0060820 (Dihydroisomorphine-3-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra