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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:49:47 UTC

Update Date

2021-09-26 23:03:29 UTC

HMDB ID

HMDB0251470

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Diprenorphine

Description

Diprenorphine 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 Diprenorphine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diprenorphine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diprenorphine 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

  Mrv1652309112110502D          

 31 37  0  0  0  0            999 V2000
    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
    3.2726   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800   -3.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781   -2.6984    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
  2  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  1  0  0  0  0
  4  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
 10 24  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 28  1  0  0  0  0
  9 29  1  0  0  0  0
 29 30  1  0  0  0  0
  2 31  1  0  0  0  0
M  END

HMDB0251470
     RDKit          3D
Diprenorphine
 66 72  0  0  0  0  0  0  0  0999 V2000
   -4.5569    0.6485    0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679    0.4467   -0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575    0.2133    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032    1.2910    1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4702    1.0071    1.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1958    0.1026    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049   -1.2404    0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478   -1.1102    0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5169   -2.3423    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051   -2.5226    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565   -2.6274   -1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9665   -3.4159    0.9314 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911    0.1826    0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261    1.5783    0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530    2.5056   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    3.8699   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713    4.6862   -0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8096    4.1003   -1.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854    4.9489   -1.5921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715    2.7253   -1.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840    2.0616   -0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1354    0.5982   -0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6649    0.0777   -1.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9909   -0.4836   -1.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3456   -0.6633   -0.2201 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332   -1.7173    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5535   -1.5199   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6226   -2.4759   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6285   -1.1500    0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106    0.5209   -1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9649    1.8344   -1.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3089    1.5741    1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5315    0.9490    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8223   -0.1783    1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038    2.3112    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052    1.1960    2.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674    1.9082    1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790    0.3876    2.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913   -1.9876    0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0830   -1.6999    1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2130   -1.1454    1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3040   -3.5537   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3118   -2.4105    1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5968   -1.8251   -0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9590   -2.2498   -1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -2.4152   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2761   -3.7501   -1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3374   -3.2805    1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110   -0.1288    1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865    1.5323   -0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6728    2.0015    1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2956    4.3426    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4743    5.7662   -0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657    4.6299   -1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740   -0.6188   -2.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355    0.9572   -2.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8039    0.1503   -2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080   -1.4642   -2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7969   -2.7400   -0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137   -1.7522    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -0.9723   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4100   -2.6278   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4827   -3.3769    0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3626   -0.3793    0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562   -1.1340    1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8417   -0.1461   -1.8433 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  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  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 22 30  1  0
 30 31  1  0
  8  3  1  0
 25 13  1  0
 29 27  1  0
 30  3  1  0
 22  6  1  0
 21 15  1  0
 31 20  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
 10 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 16 52  1  0
 17 53  1  0
 19 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 28 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  0
M  END

  Mrv1652309112110502D          

 31 37  0  0  0  0            999 V2000
    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
    3.2726   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800   -3.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781   -2.6984    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
  2  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  1  0  0  0  0
  4  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
 10 24  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 28  1  0  0  0  0
  9 29  1  0  0  0  0
 29 30  1  0  0  0  0
  2 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251470

> <DATABASE_NAME>
hmdb

> <SMILES>
COC12CCC3(CC1C(C)(C)O)C1CC4=C5C(OC2C35CCN1CC1CC1)=C(O)C=C4

> <INCHI_IDENTIFIER>
InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3

> <INCHI_KEY>
OIJXLIIMXHRJJH-UHFFFAOYSA-N

> <FORMULA>
C26H35NO4

> <MOLECULAR_WEIGHT>
425.569

> <EXACT_MASS>
425.256608611

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
47.65938861620155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-methoxy-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>
3.52

> <JCHEM_LOGP>
2.284401769773857

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.972283422158561

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.41543993707953

> <JCHEM_PKA_STRONGEST_BASIC>
9.63102377249204

> <JCHEM_POLAR_SURFACE_AREA>
62.16000000000001

> <JCHEM_REFRACTIVITY>
118.3686

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-methoxy-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

$$$$

HMDB0251470
     RDKit          3D
Diprenorphine
 66 72  0  0  0  0  0  0  0  0999 V2000
   -4.5569    0.6485    0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679    0.4467   -0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575    0.2133    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032    1.2910    1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4702    1.0071    1.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1958    0.1026    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049   -1.2404    0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478   -1.1102    0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5169   -2.3423    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051   -2.5226    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565   -2.6274   -1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9665   -3.4159    0.9314 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911    0.1826    0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261    1.5783    0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530    2.5056   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    3.8699   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713    4.6862   -0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8096    4.1003   -1.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854    4.9489   -1.5921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715    2.7253   -1.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840    2.0616   -0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1354    0.5982   -0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6649    0.0777   -1.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9909   -0.4836   -1.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3456   -0.6633   -0.2201 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332   -1.7173    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5535   -1.5199   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6226   -2.4759   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6285   -1.1500    0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106    0.5209   -1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9649    1.8344   -1.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3089    1.5741    1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5315    0.9490    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8223   -0.1783    1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038    2.3112    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052    1.1960    2.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674    1.9082    1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790    0.3876    2.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913   -1.9876    0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0830   -1.6999    1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2130   -1.1454    1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3040   -3.5537   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3118   -2.4105    1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5968   -1.8251   -0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9590   -2.2498   -1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -2.4152   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2761   -3.7501   -1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3374   -3.2805    1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110   -0.1288    1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865    1.5323   -0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6728    2.0015    1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2956    4.3426    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4743    5.7662   -0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657    4.6299   -1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740   -0.6188   -2.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355    0.9572   -2.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8039    0.1503   -2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080   -1.4642   -2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7969   -2.7400   -0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137   -1.7522    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -0.9723   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4100   -2.6278   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4827   -3.3769    0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3626   -0.3793    0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562   -1.1340    1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8417   -0.1461   -1.8433 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  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  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 22 30  1  0
 30 31  1  0
  8  3  1  0
 25 13  1  0
 29 27  1  0
 30  3  1  0
 22  6  1  0
 21 15  1  0
 31 20  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
 10 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 16 52  1  0
 17 53  1  0
 19 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 28 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  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      15.117   0.890   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.675   0.348   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.133   1.789   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.234  -0.195   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.949  -1.898   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.510  -2.885   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.516  -1.526   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.159  -0.344   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.859   0.928   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.518  -0.153   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.243  -1.914   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.830  -3.600   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.203  -5.157   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       8.671  -5.365   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       8.826  -3.761   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.226  -3.841   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.399  -2.486   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.654  -1.493   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.108   0.029   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.631   0.583   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.500  -0.508   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.860  -2.046   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.319   2.091   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.387   0.938   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.604  -6.474   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.109  -6.105   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.629  -6.532   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.999  -5.037   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.864   2.468   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.533   3.242   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      14.218  -1.093   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   31                                             
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11   15                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10   29                                             
CONECT   10    9   11   24                                                  
CONECT   11   10    6   12   18                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   25                                                  
CONECT   15   14    6   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   11   19                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20                                                            
CONECT   24   19   10                                                       
CONECT   25   14   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   28                                                       
CONECT   28   27   26                                                       
CONECT   29    9   30                                                       
CONECT   30   29                                                            
CONECT   31    2                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   74    0
END

COMPND    HMDB0251470
HETATM    1  C1  UNL     1      -4.557   0.648   0.989  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.668   0.447  -0.011  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.358   0.213   0.272  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.903   1.291   1.238  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.470   1.007   1.623  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.196   0.103   0.606  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.405  -1.240   0.794  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.948  -1.110   0.791  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.517  -2.342   0.180  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.005  -2.523   0.262  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.157  -2.627  -1.250  1.00  0.00           C  
HETATM   12  O2  UNL     1      -1.967  -3.416   0.931  1.00  0.00           O  
HETATM   13  C11 UNL     1       1.691   0.183   0.737  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.226   1.578   0.481  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.253   2.506  -0.127  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.406   3.870  -0.129  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.371   4.686  -0.628  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.810   4.100  -1.119  1.00  0.00           C  
HETATM   19  O3  UNL     1      -1.785   4.949  -1.592  1.00  0.00           O  
HETATM   20  C17 UNL     1      -0.971   2.725  -1.120  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.084   2.062  -0.627  1.00  0.00           C  
HETATM   22  C19 UNL     1      -0.135   0.598  -0.773  1.00  0.00           C  
HETATM   23  C20 UNL     1       0.665   0.078  -1.890  1.00  0.00           C  
HETATM   24  C21 UNL     1       1.991  -0.484  -1.553  1.00  0.00           C  
HETATM   25  N1  UNL     1       2.346  -0.663  -0.220  1.00  0.00           N  
HETATM   26  C22 UNL     1       3.133  -1.717   0.216  1.00  0.00           C  
HETATM   27  C23 UNL     1       4.553  -1.520  -0.333  1.00  0.00           C  
HETATM   28  C24 UNL     1       5.623  -2.476  -0.043  1.00  0.00           C  
HETATM   29  C25 UNL     1       5.628  -1.150   0.689  1.00  0.00           C  
HETATM   30  C26 UNL     1      -1.611   0.521  -1.026  1.00  0.00           C  
HETATM   31  O4  UNL     1      -1.965   1.834  -1.492  1.00  0.00           O  
HETATM   32  H1  UNL     1      -4.309   1.574   1.586  1.00  0.00           H  
HETATM   33  H2  UNL     1      -5.532   0.949   0.489  1.00  0.00           H  
HETATM   34  H3  UNL     1      -4.822  -0.178   1.639  1.00  0.00           H  
HETATM   35  H4  UNL     1      -2.104   2.311   0.915  1.00  0.00           H  
HETATM   36  H5  UNL     1      -2.505   1.196   2.209  1.00  0.00           H  
HETATM   37  H6  UNL     1       0.067   1.908   1.882  1.00  0.00           H  
HETATM   38  H7  UNL     1      -0.479   0.388   2.573  1.00  0.00           H  
HETATM   39  H8  UNL     1      -0.091  -1.988   0.050  1.00  0.00           H  
HETATM   40  H9  UNL     1      -0.083  -1.700   1.785  1.00  0.00           H  
HETATM   41  H10 UNL     1      -2.213  -1.145   1.869  1.00  0.00           H  
HETATM   42  H11 UNL     1      -4.304  -3.554  -0.081  1.00  0.00           H  
HETATM   43  H12 UNL     1      -4.312  -2.411   1.324  1.00  0.00           H  
HETATM   44  H13 UNL     1      -4.597  -1.825  -0.347  1.00  0.00           H  
HETATM   45  H14 UNL     1      -2.959  -2.250  -1.953  1.00  0.00           H  
HETATM   46  H15 UNL     1      -1.149  -2.415  -1.563  1.00  0.00           H  
HETATM   47  H16 UNL     1      -2.276  -3.750  -1.371  1.00  0.00           H  
HETATM   48  H17 UNL     1      -2.337  -3.280   1.857  1.00  0.00           H  
HETATM   49  H18 UNL     1       2.011  -0.129   1.743  1.00  0.00           H  
HETATM   50  H19 UNL     1       3.087   1.532  -0.225  1.00  0.00           H  
HETATM   51  H20 UNL     1       2.673   2.001   1.417  1.00  0.00           H  
HETATM   52  H21 UNL     1       2.296   4.343   0.241  1.00  0.00           H  
HETATM   53  H22 UNL     1       0.474   5.766  -0.640  1.00  0.00           H  
HETATM   54  H23 UNL     1      -2.666   4.630  -1.963  1.00  0.00           H  
HETATM   55  H24 UNL     1       0.074  -0.619  -2.565  1.00  0.00           H  
HETATM   56  H25 UNL     1       0.835   0.957  -2.596  1.00  0.00           H  
HETATM   57  H26 UNL     1       2.804   0.150  -2.039  1.00  0.00           H  
HETATM   58  H27 UNL     1       2.108  -1.464  -2.094  1.00  0.00           H  
HETATM   59  H28 UNL     1       2.797  -2.740  -0.102  1.00  0.00           H  
HETATM   60  H29 UNL     1       3.214  -1.752   1.312  1.00  0.00           H  
HETATM   61  H30 UNL     1       4.593  -0.972  -1.293  1.00  0.00           H  
HETATM   62  H31 UNL     1       6.410  -2.628  -0.824  1.00  0.00           H  
HETATM   63  H32 UNL     1       5.483  -3.377   0.584  1.00  0.00           H  
HETATM   64  H33 UNL     1       6.363  -0.379   0.389  1.00  0.00           H  
HETATM   65  H34 UNL     1       5.356  -1.134   1.760  1.00  0.00           H  
HETATM   66  H35 UNL     1      -1.842  -0.146  -1.843  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4    8   30
CONECT    4    5   35   36
CONECT    5    6   37   38
CONECT    6    7   13   22
CONECT    7    8   39   40
CONECT    8    9   41
CONECT    9   10   11   12
CONECT   10   42   43   44
CONECT   11   45   46   47
CONECT   12   48
CONECT   13   14   25   49
CONECT   14   15   50   51
CONECT   15   16   16   21
CONECT   16   17   52
CONECT   17   18   18   53
CONECT   18   19   20
CONECT   19   54
CONECT   20   21   21   31
CONECT   21   22
CONECT   22   23   30
CONECT   23   24   55   56
CONECT   24   25   57   58
CONECT   25   26
CONECT   26   27   59   60
CONECT   27   28   29   61
CONECT   28   29   62   63
CONECT   29   64   65
CONECT   30   31   66
END

HMDB0251470
     RDKit          3D
Diprenorphine
 66 72  0  0  0  0  0  0  0  0999 V2000
   -4.5569    0.6485    0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679    0.4467   -0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575    0.2133    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032    1.2910    1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4702    1.0071    1.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1958    0.1026    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049   -1.2404    0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478   -1.1102    0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5169   -2.3423    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051   -2.5226    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565   -2.6274   -1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9665   -3.4159    0.9314 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911    0.1826    0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261    1.5783    0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530    2.5056   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    3.8699   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713    4.6862   -0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8096    4.1003   -1.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854    4.9489   -1.5921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715    2.7253   -1.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840    2.0616   -0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1354    0.5982   -0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6649    0.0777   -1.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9909   -0.4836   -1.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3456   -0.6633   -0.2201 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332   -1.7173    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5535   -1.5199   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6226   -2.4759   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6285   -1.1500    0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106    0.5209   -1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9649    1.8344   -1.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3089    1.5741    1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5315    0.9490    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8223   -0.1783    1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038    2.3112    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052    1.1960    2.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674    1.9082    1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790    0.3876    2.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913   -1.9876    0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0830   -1.6999    1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2130   -1.1454    1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3040   -3.5537   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3118   -2.4105    1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5968   -1.8251   -0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9590   -2.2498   -1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -2.4152   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2761   -3.7501   -1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3374   -3.2805    1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110   -0.1288    1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865    1.5323   -0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6728    2.0015    1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2956    4.3426    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4743    5.7662   -0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657    4.6299   -1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740   -0.6188   -2.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355    0.9572   -2.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8039    0.1503   -2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080   -1.4642   -2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7969   -2.7400   -0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137   -1.7522    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -0.9723   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4100   -2.6278   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4827   -3.3769    0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3626   -0.3793    0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562   -1.1340    1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8417   -0.1461   -1.8433 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  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  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 22 30  1  0
 30 31  1  0
  8  3  1  0
 25 13  1  0
 29 27  1  0
 30  3  1  0
 22  6  1  0
 21 15  1  0
 31 20  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
 10 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 16 52  1  0
 17 53  1  0
 19 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 28 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₃₅NO₄

Average Molecular Weight

425.569

Monoisotopic Molecular Weight

425.256608611

IUPAC Name

3-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-methoxy-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

3-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-methoxy-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

COC12CCC3(CC1C(C)(C)O)C1CC4=C5C(OC2C35CCN1CC1CC1)=C(O)C=C4

InChI Identifier

InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3

InChI Key

OIJXLIIMXHRJJH-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: HMDB0251470)

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	3.52	ALOGPS
logP	2.28	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	10.42	ChemAxon
pKa (Strongest Basic)	9.63	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	118.37 m³·mol⁻¹	ChemAxon
Polarizability	47.66 Å³	ChemAxon
Number of Rings	7	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]-	232.949	30932474
DeepCCS	[M+Na]+	208.177	30932474
AllCCS	[M+H]+	202.9	32859911
AllCCS	[M+H-H2O]+	201.0	32859911
AllCCS	[M+NH4]+	204.8	32859911
AllCCS	[M+Na]+	205.3	32859911
AllCCS	[M-H]-	200.7	32859911
AllCCS	[M+Na-2H]-	201.2	32859911
AllCCS	[M+HCOO]-	201.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diprenorphine	COC12CCC3(CC1C(C)(C)O)C1CC4=C5C(OC2C35CCN1CC1CC1)=C(O)C=C4	3962.0	Standard polar	33892256
Diprenorphine	COC12CCC3(CC1C(C)(C)O)C1CC4=C5C(OC2C35CCN1CC1CC1)=C(O)C=C4	3181.9	Standard non polar	33892256
Diprenorphine	COC12CCC3(CC1C(C)(C)O)C1CC4=C5C(OC2C35CCN1CC1CC1)=C(O)C=C4	3260.7	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 - Diprenorphine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9004000000-ccd3d487c281c9be9114	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diprenorphine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diprenorphine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diprenorphine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diprenorphine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diprenorphine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diprenorphine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diprenorphine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	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 - Diprenorphine 10V, Negative-QTOF	splash10-00di-0000900000-d045d7a4eac85a910206	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diprenorphine 20V, Negative-QTOF	splash10-00di-0000900000-d045d7a4eac85a910206	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diprenorphine 40V, Negative-QTOF	splash10-00di-0001900000-d2752527fbde56098b4a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diprenorphine 10V, Positive-QTOF	splash10-004i-0000900000-bd57a5da6200511cea70	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diprenorphine 20V, Positive-QTOF	splash10-004i-0000900000-bd57a5da6200511cea70	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diprenorphine 40V, Positive-QTOF	splash10-004i-0001900000-41cedc40582eea40c53a	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

3688581

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Diprenorphine

METLIN ID

Not Available

PubChem Compound

4491165

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 Diprenorphine (HMDB0251470)

MOL for HMDB0251470 (Diprenorphine)

3D MOL for HMDB0251470 (Diprenorphine)

3D SDF for HMDB0251470 (Diprenorphine)

3D-SDF for HMDB0251470 (Diprenorphine)

PDB for HMDB0251470 (Diprenorphine)

3D PDB for HMDB0251470 (Diprenorphine)

SMILES for HMDB0251470 (Diprenorphine)

INCHI for HMDB0251470 (Diprenorphine)

Structure for HMDB0251470 (Diprenorphine)

3D Structure for HMDB0251470 (Diprenorphine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra