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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:39:00 UTC

Update Date

2021-09-26 23:03:15 UTC

HMDB ID

HMDB0251313

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dihydroetorphine

Description

Dihydroetorphine belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. Based on a literature review a significant number of articles have been published on Dihydroetorphine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dihydroetorphine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dihydroetorphine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112110392D          

 30 35  0  0  0  0            999 V2000
    9.5081    0.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7360   -0.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0982    0.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3261    0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0354    0.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5540   -0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4011   -1.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6306   -1.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335   -0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9780   -0.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8174    0.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0990   -0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519   -1.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658   -1.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4658   -2.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454   -2.8739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7282   -2.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712   -2.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282   -1.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1002   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    0.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166    0.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106   -0.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6038   -1.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493    1.1201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4931    0.5025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0735   -3.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8200    1.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1068    1.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6167   -0.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 12 26  1  0  0  0  0
 16 27  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  0  0  0  0
  4 30  1  0  0  0  0
M  END

HMDB0251313
     RDKit          3D
Dihydroetorphine
 65 70  0  0  0  0  0  0  0  0999 V2000
    5.7923   -1.2202    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5121   -1.9394    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643   -1.1644   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7428   -0.1064    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6867    0.9722    0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221   -0.7616    1.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275    0.2650   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536   -1.0024   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8296   -0.6725    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7808   -0.1911    1.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132    1.0962    1.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656    1.4006    0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548    2.6044    0.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7693    3.1240   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4452    1.6855   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776    2.7715   -0.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4782    2.2989    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5624    2.8459    0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004    4.2365    1.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5914    2.0151    1.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5185    0.6355    1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4553    0.0872    0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4911    0.9632    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109    0.4659   -0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629    0.0972   -1.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706   -1.3003   -2.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825   -2.2792   -1.2329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4931   -3.4864   -1.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352   -1.7674    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549   -1.3886    0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6746   -1.7917   -0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9995   -1.0846    1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8716   -0.2351   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2722   -2.6465    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7418   -2.6862   -0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6758   -0.6138   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453   -1.8499   -0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2279    1.4007   -0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4618    0.5834    1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2304    1.8004    1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505   -1.7182    1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6328    0.4960   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9617   -1.7429    0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5907   -1.4779   -1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388   -0.1508    2.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1951   -0.9807    2.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176    1.9176    1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947    1.0760    2.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4448    2.4804   -1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9570    3.5824   -1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    4.0090   -0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256    1.8338   -1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4116    4.5970    1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4445    2.4616    1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3170    0.0080    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0235    0.3624   -2.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561    0.7519   -2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815   -1.6453   -3.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2991   -1.3590   -2.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7917   -3.8903   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4424   -3.2581   -1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9146   -4.2875   -1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465   -2.6032    0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5813   -1.9010    1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082   -1.7225   -0.4082 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
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  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
 12  7  1  0
 24 15  1  0
 24  9  1  0
 29  9  1  0
 23 17  1  0
 30 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  5 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 14 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 30 65  1  0
M  END

  Mrv1652309112110392D          

 30 35  0  0  0  0            999 V2000
    9.5081    0.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7360   -0.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0982    0.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3261    0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0354    0.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5540   -0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4011   -1.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6306   -1.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335   -0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9780   -0.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8174    0.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0990   -0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519   -1.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658   -1.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4658   -2.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454   -2.8739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7282   -2.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712   -2.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282   -1.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1002   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    0.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166    0.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106   -0.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6038   -1.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493    1.1201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4931    0.5025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0735   -3.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8200    1.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1068    1.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6167   -0.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 12 26  1  0  0  0  0
 16 27  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  0  0  0  0
  4 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251313

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(C)(O)C1CC23CCC1(OC)C1OC4=C(O)C=CC5=C4C21CCN(C)C3C5

> <INCHI_IDENTIFIER>
InChI=1S/C25H35NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,17-18,21,27-28H,5,8-14H2,1-4H3

> <INCHI_KEY>
BRTSNYPDACNMIP-UHFFFAOYSA-N

> <FORMULA>
C25H35NO4

> <MOLECULAR_WEIGHT>
413.558

> <EXACT_MASS>
413.256608611

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
46.157201462518145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
16-(2-hydroxypentan-2-yl)-15-methoxy-3-methyl-13-oxa-3-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{6,14}.0^{7,12}]icosa-7,9,11-trien-11-ol

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.6628966289498184

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.694643940235196

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.238543143051125

> <JCHEM_PKA_STRONGEST_BASIC>
9.125503156081718

> <JCHEM_POLAR_SURFACE_AREA>
62.16000000000001

> <JCHEM_REFRACTIVITY>
115.5516

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-(2-hydroxypentan-2-yl)-15-methoxy-3-methyl-13-oxa-3-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{6,14}.0^{7,12}]icosa-7,9,11-trien-11-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251313
     RDKit          3D
Dihydroetorphine
 65 70  0  0  0  0  0  0  0  0999 V2000
    5.7923   -1.2202    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5121   -1.9394    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643   -1.1644   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7428   -0.1064    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6867    0.9722    0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221   -0.7616    1.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275    0.2650   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536   -1.0024   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8296   -0.6725    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7808   -0.1911    1.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132    1.0962    1.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656    1.4006    0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548    2.6044    0.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7693    3.1240   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4452    1.6855   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776    2.7715   -0.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4782    2.2989    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5624    2.8459    0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004    4.2365    1.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5914    2.0151    1.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5185    0.6355    1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4553    0.0872    0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4911    0.9632    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109    0.4659   -0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629    0.0972   -1.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706   -1.3003   -2.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825   -2.2792   -1.2329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4931   -3.4864   -1.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352   -1.7674    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549   -1.3886    0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6746   -1.7917   -0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9995   -1.0846    1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8716   -0.2351   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2722   -2.6465    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7418   -2.6862   -0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6758   -0.6138   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453   -1.8499   -0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2279    1.4007   -0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4618    0.5834    1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2304    1.8004    1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505   -1.7182    1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6328    0.4960   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9617   -1.7429    0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5907   -1.4779   -1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388   -0.1508    2.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1951   -0.9807    2.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176    1.9176    1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947    1.0760    2.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4448    2.4804   -1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9570    3.5824   -1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    4.0090   -0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256    1.8338   -1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4116    4.5970    1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4445    2.4616    1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3170    0.0080    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0235    0.3624   -2.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561    0.7519   -2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815   -1.6453   -3.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2991   -1.3590   -2.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7917   -3.8903   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4424   -3.2581   -1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9146   -4.2875   -1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465   -2.6032    0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5813   -1.9010    1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082   -1.7225   -0.4082 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
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  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
 12  7  1  0
 24 15  1  0
 24  9  1  0
 29  9  1  0
 23 17  1  0
 30 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  5 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 14 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 30 65  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      17.748   0.456   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.307  -0.087   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.117   0.890   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.675   0.348   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.133   1.789   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.234  -0.195   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.949  -1.898   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.510  -2.885   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.516  -1.526   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.159  -0.344   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.859   0.928   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.518  -0.153   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.243  -1.914   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.830  -3.600   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.203  -5.157   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       8.671  -5.365   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       8.826  -3.761   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.226  -3.841   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.399  -2.486   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.654  -1.493   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.108   0.029   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.631   0.583   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.500  -0.508   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.860  -2.046   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.319   2.091   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.387   0.938   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.604  -6.474   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.864   2.468   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.533   3.242   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.218  -1.093   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6   30                                             
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13   17                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6   12   28                                             
CONECT   12   11   13   26                                                  
CONECT   13   12    8   14   20                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   27                                                  
CONECT   17   16    8   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   13   21                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   22                                                            
CONECT   26   21   12                                                       
CONECT   27   16                                                            
CONECT   28   11   29                                                       
CONECT   29   28                                                            
CONECT   30    4                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   70    0
END

COMPND    HMDB0251313
HETATM    1  C1  UNL     1       5.792  -1.220   0.338  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.512  -1.939   0.088  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.364  -1.164  -0.366  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.743  -0.106   0.489  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.687   0.972   0.810  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.422  -0.762   1.718  1.00  0.00           O  
HETATM    7  C6  UNL     1       1.428   0.265  -0.121  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.554  -1.002  -0.143  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.830  -0.672   0.272  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.781  -0.191   1.706  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.013   1.096   1.742  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.666   1.401   0.436  1.00  0.00           C  
HETATM   13  O2  UNL     1       1.355   2.604   0.523  1.00  0.00           O  
HETATM   14  C12 UNL     1       1.769   3.124  -0.681  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.445   1.686  -0.577  1.00  0.00           C  
HETATM   16  O3  UNL     1      -1.278   2.771  -0.258  1.00  0.00           O  
HETATM   17  C14 UNL     1      -2.478   2.299   0.323  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.562   2.846   0.976  1.00  0.00           C  
HETATM   19  O4  UNL     1      -3.600   4.237   1.162  1.00  0.00           O  
HETATM   20  C16 UNL     1      -4.591   2.015   1.436  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.518   0.636   1.234  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.455   0.087   0.592  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.491   0.963   0.167  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.311   0.466  -0.612  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.763   0.097  -1.965  1.00  0.00           C  
HETATM   26  C22 UNL     1      -2.171  -1.300  -2.147  1.00  0.00           C  
HETATM   27  N1  UNL     1      -1.682  -2.279  -1.233  1.00  0.00           N  
HETATM   28  C23 UNL     1      -2.493  -3.486  -1.404  1.00  0.00           C  
HETATM   29  C24 UNL     1      -1.835  -1.767   0.125  1.00  0.00           C  
HETATM   30  C25 UNL     1      -3.255  -1.389   0.415  1.00  0.00           C  
HETATM   31  H1  UNL     1       6.675  -1.792  -0.103  1.00  0.00           H  
HETATM   32  H2  UNL     1       6.000  -1.085   1.428  1.00  0.00           H  
HETATM   33  H3  UNL     1       5.872  -0.235  -0.143  1.00  0.00           H  
HETATM   34  H4  UNL     1       4.272  -2.647   0.937  1.00  0.00           H  
HETATM   35  H5  UNL     1       4.742  -2.686  -0.756  1.00  0.00           H  
HETATM   36  H6  UNL     1       3.676  -0.614  -1.326  1.00  0.00           H  
HETATM   37  H7  UNL     1       2.545  -1.850  -0.784  1.00  0.00           H  
HETATM   38  H8  UNL     1       4.228   1.401  -0.058  1.00  0.00           H  
HETATM   39  H9  UNL     1       4.462   0.583   1.504  1.00  0.00           H  
HETATM   40  H10 UNL     1       3.230   1.800   1.429  1.00  0.00           H  
HETATM   41  H11 UNL     1       2.650  -1.718   1.696  1.00  0.00           H  
HETATM   42  H12 UNL     1       1.633   0.496  -1.201  1.00  0.00           H  
HETATM   43  H13 UNL     1       0.962  -1.743   0.575  1.00  0.00           H  
HETATM   44  H14 UNL     1       0.591  -1.478  -1.149  1.00  0.00           H  
HETATM   45  H15 UNL     1      -1.739  -0.151   2.216  1.00  0.00           H  
HETATM   46  H16 UNL     1      -0.195  -0.981   2.266  1.00  0.00           H  
HETATM   47  H17 UNL     1      -0.718   1.918   1.969  1.00  0.00           H  
HETATM   48  H18 UNL     1       0.695   1.076   2.598  1.00  0.00           H  
HETATM   49  H19 UNL     1       2.445   2.480  -1.274  1.00  0.00           H  
HETATM   50  H20 UNL     1       0.957   3.582  -1.281  1.00  0.00           H  
HETATM   51  H21 UNL     1       2.425   4.009  -0.411  1.00  0.00           H  
HETATM   52  H22 UNL     1      -0.026   1.834  -1.593  1.00  0.00           H  
HETATM   53  H23 UNL     1      -4.412   4.597   1.645  1.00  0.00           H  
HETATM   54  H24 UNL     1      -5.445   2.462   1.950  1.00  0.00           H  
HETATM   55  H25 UNL     1      -5.317   0.008   1.594  1.00  0.00           H  
HETATM   56  H26 UNL     1      -1.023   0.362  -2.768  1.00  0.00           H  
HETATM   57  H27 UNL     1      -2.656   0.752  -2.212  1.00  0.00           H  
HETATM   58  H28 UNL     1      -1.781  -1.645  -3.169  1.00  0.00           H  
HETATM   59  H29 UNL     1      -3.299  -1.359  -2.265  1.00  0.00           H  
HETATM   60  H30 UNL     1      -2.792  -3.890  -0.397  1.00  0.00           H  
HETATM   61  H31 UNL     1      -3.442  -3.258  -1.934  1.00  0.00           H  
HETATM   62  H32 UNL     1      -1.915  -4.288  -1.901  1.00  0.00           H  
HETATM   63  H33 UNL     1      -1.547  -2.603   0.793  1.00  0.00           H  
HETATM   64  H34 UNL     1      -3.581  -1.901   1.356  1.00  0.00           H  
HETATM   65  H35 UNL     1      -3.908  -1.722  -0.408  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4   36   37
CONECT    4    5    6    7
CONECT    5   38   39   40
CONECT    6   41
CONECT    7    8   12   42
CONECT    8    9   43   44
CONECT    9   10   24   29
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   13   15
CONECT   13   14
CONECT   14   49   50   51
CONECT   15   16   24   52
CONECT   16   17
CONECT   17   18   18   23
CONECT   18   19   20
CONECT   19   53
CONECT   20   21   21   54
CONECT   21   22   55
CONECT   22   23   23   30
CONECT   23   24
CONECT   24   25
CONECT   25   26   56   57
CONECT   26   27   58   59
CONECT   27   28   29
CONECT   28   60   61   62
CONECT   29   30   63
CONECT   30   64   65
END

HMDB0251313
     RDKit          3D
Dihydroetorphine
 65 70  0  0  0  0  0  0  0  0999 V2000
    5.7923   -1.2202    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5121   -1.9394    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643   -1.1644   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7428   -0.1064    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6867    0.9722    0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221   -0.7616    1.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275    0.2650   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536   -1.0024   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8296   -0.6725    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7808   -0.1911    1.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132    1.0962    1.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656    1.4006    0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548    2.6044    0.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7693    3.1240   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4452    1.6855   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776    2.7715   -0.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4782    2.2989    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5624    2.8459    0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004    4.2365    1.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5914    2.0151    1.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5185    0.6355    1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4553    0.0872    0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4911    0.9632    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109    0.4659   -0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629    0.0972   -1.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706   -1.3003   -2.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825   -2.2792   -1.2329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4931   -3.4864   -1.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352   -1.7674    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549   -1.3886    0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6746   -1.7917   -0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9995   -1.0846    1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8716   -0.2351   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2722   -2.6465    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7418   -2.6862   -0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6758   -0.6138   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453   -1.8499   -0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2279    1.4007   -0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4618    0.5834    1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2304    1.8004    1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505   -1.7182    1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6328    0.4960   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9617   -1.7429    0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5907   -1.4779   -1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388   -0.1508    2.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1951   -0.9807    2.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176    1.9176    1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947    1.0760    2.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4448    2.4804   -1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9570    3.5824   -1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    4.0090   -0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256    1.8338   -1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4116    4.5970    1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4445    2.4616    1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3170    0.0080    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0235    0.3624   -2.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561    0.7519   -2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815   -1.6453   -3.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2991   -1.3590   -2.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7917   -3.8903   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4424   -3.2581   -1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9146   -4.2875   -1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465   -2.6032    0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5813   -1.9010    1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082   -1.7225   -0.4082 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
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  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
 12  7  1  0
 24 15  1  0
 24  9  1  0
 29  9  1  0
 23 17  1  0
 30 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  5 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 14 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 30 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₃₅NO₄

Average Molecular Weight

413.558

Monoisotopic Molecular Weight

413.256608611

IUPAC Name

16-(2-hydroxypentan-2-yl)-15-methoxy-3-methyl-13-oxa-3-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{6,14}.0^{7,12}]icosa-7,9,11-trien-11-ol

Traditional Name

16-(2-hydroxypentan-2-yl)-15-methoxy-3-methyl-13-oxa-3-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{6,14}.0^{7,12}]icosa-7,9,11-trien-11-ol

CAS Registry Number

Not Available

SMILES

CCCC(C)(O)C1CC23CCC1(OC)C1OC4=C(O)C=CC5=C4C21CCN(C)C3C5

InChI Identifier

InChI=1S/C25H35NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,17-18,21,27-28H,5,8-14H2,1-4H3

InChI Key

BRTSNYPDACNMIP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Not Available

Direct Parent

Phenanthrenes and derivatives

Alternative Parents

Substituents

Phenanthrene
Azaspirodecane
Tetralin
Coumaran
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Piperidine
Tertiary alcohol
Tertiary aliphatic amine
Tertiary amine
Dialkyl ether
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Organic nitrogen compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
Amine
Organic oxygen 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 (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0251313)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.98	ALOGPS
logP	2.66	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	10.24	ChemAxon
pKa (Strongest Basic)	9.13	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	62.16 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	115.55 m³·mol⁻¹	ChemAxon
Polarizability	46.16 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DeepCCS	[M-2H]-	237.109	30932474
DeepCCS	[M+Na]+	212.337	30932474
AllCCS	[M+H]+	199.8	32859911
AllCCS	[M+H-H2O]+	197.6	32859911
AllCCS	[M+NH4]+	201.9	32859911
AllCCS	[M+Na]+	202.5	32859911
AllCCS	[M-H]-	206.3	32859911
AllCCS	[M+Na-2H]-	207.1	32859911
AllCCS	[M+HCOO]-	208.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydroetorphine	CCCC(C)(O)C1CC23CCC1(OC)C1OC4=C(O)C=CC5=C4C21CCN(C)C3C5	3779.6	Standard polar	33892256
Dihydroetorphine	CCCC(C)(O)C1CC23CCC1(OC)C1OC4=C(O)C=CC5=C4C21CCN(C)C3C5	3018.4	Standard non polar	33892256
Dihydroetorphine	CCCC(C)(O)C1CC23CCC1(OC)C1OC4=C(O)C=CC5=C4C21CCN(C)C3C5	3140.9	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 - Dihydroetorphine GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-9005000000-b45e277ad7223c9ce319	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroetorphine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroetorphine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroetorphine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroetorphine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroetorphine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroetorphine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroetorphine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	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 - Dihydroetorphine 10V, Positive-QTOF	splash10-03di-0003900000-8127691d7c4708c60c3a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroetorphine 20V, Positive-QTOF	splash10-0002-0009300000-c7fd1a9dd9b88356605f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroetorphine 40V, Positive-QTOF	splash10-114l-1009100000-843a30093e11167b4055	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroetorphine 10V, Negative-QTOF	splash10-03di-0000900000-9c6bbc623d3934e90977	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroetorphine 20V, Negative-QTOF	splash10-03di-0000900000-9c6bbc623d3934e90977	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroetorphine 40V, Negative-QTOF	splash10-03di-0004900000-3c1417c48f09fbcde2f5	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

10606449

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dihydroetorphine

METLIN ID

Not Available

PubChem Compound

21863261

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Dihydroetorphine (HMDB0251313)

MOL for HMDB0251313 (Dihydroetorphine)

3D MOL for HMDB0251313 (Dihydroetorphine)

3D SDF for HMDB0251313 (Dihydroetorphine)

3D-SDF for HMDB0251313 (Dihydroetorphine)

PDB for HMDB0251313 (Dihydroetorphine)

3D PDB for HMDB0251313 (Dihydroetorphine)

SMILES for HMDB0251313 (Dihydroetorphine)

INCHI for HMDB0251313 (Dihydroetorphine)

Structure for HMDB0251313 (Dihydroetorphine)

3D Structure for HMDB0251313 (Dihydroetorphine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra