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Showing metabocard for Samidorphan (HMDB0257474)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 18:28:03 UTC
Update Date2021-09-26 23:13:52 UTC
HMDB IDHMDB0257474
Secondary Accession NumbersNone
Metabolite Identification
Common NameSamidorphan
Description17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5-triene-4-carboximidic acid 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 very few articles have been published on 17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5-triene-4-carboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Samidorphan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Samidorphan 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0257474 (Samidorphan)


  Mrv1652309112120282D          

 27 31  0  0  0  0            999 V2000
    1.2408    3.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879    2.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1093    1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6425    0.9592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575    0.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402   -1.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018   -1.6911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068   -0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452    0.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1169   -0.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    1.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618    0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4135    0.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0360   -0.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4825   -1.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065   -1.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840   -0.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375    0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7530   -2.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5771   -1.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3755   -2.7670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050   -2.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415   -0.1509    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
  1  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 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
  8 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
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 19 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
Download

3D MOL for HMDB0257474 (Samidorphan)

HMDB0257474
     RDKit          3D
Samidorphan
 53 57  0  0  0  0  0  0  0  0999 V2000
   -5.2923    3.0314    1.3876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6915    1.7373    1.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3394    0.8241    1.8919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3841    1.5331    0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774    2.6776    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5572    2.5523   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491    1.3006   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175    0.1728    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7851    0.2945    0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3715   -0.8196    1.2776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614   -1.1419    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1249   -1.4087    1.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018   -0.3076    1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481    0.1969    0.6355 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0300    0.0272    0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560    0.6880   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4462    0.5532    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7837    1.8738    0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924    0.0789   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090    1.3319   -1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497   -1.0491   -0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4141   -0.6997   -2.1853 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285   -2.3463   -1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -3.1802   -2.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3854   -2.7357   -1.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2723   -2.7083   -2.5828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6877   -2.2966   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3009    3.1295    1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7537    3.8827    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2756    3.6429    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977    3.4411   -0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1973   -1.0029    1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3619   -2.3765    1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442   -1.3816    2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838   -0.6372    2.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359    0.5533    2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245    0.4769    1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444   -1.0350    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6995    0.8164   -1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1121    0.4561   -0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7681   -0.0376    1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9815    2.7267   -0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6140    2.1435    1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185   -0.0219   -1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737    1.4348   -2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9733    2.1835   -0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807   -0.8159   -2.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334   -2.1073   -1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760   -2.9625   -0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988   -4.2566   -1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606   -2.9915   -3.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7575   -2.2593   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241   -3.1817    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  9  4  1  0
 21 11  1  0
 20  7  1  0
 27 11  1  0
 18 16  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
 10 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 27 52  1  0
 27 53  1  0
M  END
Download

3D SDF for HMDB0257474 (Samidorphan)


  Mrv1652309112120282D          

 27 31  0  0  0  0            999 V2000
    1.2408    3.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879    2.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1093    1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6425    0.9592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575    0.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402   -1.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018   -1.6911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068   -0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452    0.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1169   -0.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    1.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618    0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4135    0.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0360   -0.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4825   -1.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065   -1.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840   -0.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375    0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7530   -2.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5771   -1.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3755   -2.7670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050   -2.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415   -0.1509    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
  1  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 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
  8 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
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 19 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257474

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)C1=C(O)C2=C(CC3N(CC4CC4)CCC22CC(=O)CCC32O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N2O4/c22-19(26)15-4-3-13-9-16-21(27)6-5-14(24)10-20(21,17(13)18(15)25)7-8-23(16)11-12-1-2-12/h3-4,12,16,25,27H,1-2,5-11H2,(H2,22,26)

> <INCHI_KEY>
RYIDHLJADOKWFM-UHFFFAOYSA-N

> <FORMULA>
C21H26N2O4

> <MOLECULAR_WEIGHT>
370.449

> <EXACT_MASS>
370.189257325

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
39.39543581291649

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene-4-carboxamide

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.45865403335892185

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.696379299152532

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.881144745423429

> <JCHEM_PKA_STRONGEST_BASIC>
8.935679249748976

> <JCHEM_POLAR_SURFACE_AREA>
103.86000000000001

> <JCHEM_REFRACTIVITY>
101.03979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene-4-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0257474 (Samidorphan)

HMDB0257474
     RDKit          3D
Samidorphan
 53 57  0  0  0  0  0  0  0  0999 V2000
   -5.2923    3.0314    1.3876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6915    1.7373    1.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3394    0.8241    1.8919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3841    1.5331    0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774    2.6776    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5572    2.5523   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491    1.3006   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175    0.1728    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7851    0.2945    0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3715   -0.8196    1.2776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614   -1.1419    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1249   -1.4087    1.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018   -0.3076    1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481    0.1969    0.6355 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0300    0.0272    0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560    0.6880   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4462    0.5532    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7837    1.8738    0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924    0.0789   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090    1.3319   -1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497   -1.0491   -0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4141   -0.6997   -2.1853 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285   -2.3463   -1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -3.1802   -2.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3854   -2.7357   -1.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2723   -2.7083   -2.5828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6877   -2.2966   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3009    3.1295    1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7537    3.8827    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2756    3.6429    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977    3.4411   -0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1973   -1.0029    1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3619   -2.3765    1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442   -1.3816    2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838   -0.6372    2.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359    0.5533    2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245    0.4769    1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444   -1.0350    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6995    0.8164   -1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1121    0.4561   -0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7681   -0.0376    1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9815    2.7267   -0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6140    2.1435    1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185   -0.0219   -1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737    1.4348   -2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9733    2.1835   -0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807   -0.8159   -2.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334   -2.1073   -1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760   -2.9625   -0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988   -4.2566   -1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606   -2.9915   -3.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7575   -2.2593   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241   -3.1817    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  9  4  1  0
 21 11  1  0
 20  7  1  0
 27 11  1  0
 18 16  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
 10 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 27 52  1  0
 27 53  1  0
M  END
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PDB for HMDB0257474 (Samidorphan)

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       2.316   5.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.766   5.411   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.591   4.415   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.071   2.966   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       3.066   1.790   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.974   0.621   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.831  -1.045   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.201  -1.750   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.009  -2.726   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.568  -2.181   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.377  -3.157   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.319  -0.662   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.511   0.314   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.952  -0.230   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.533   2.260   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.902   1.556   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.372   0.089   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.667  -1.280   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.501  -2.575   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.039  -2.501   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.744  -1.131   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.910   0.163   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.872  -3.796   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.411  -3.721   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0       8.168  -5.165   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0       5.796  -3.944   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.491  -0.282   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    3                                                       
CONECT    3    2    1    4                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   14   18                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    8   15   27                                             
CONECT   15   14    5   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17    8   19                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   19                                                            
CONECT   27   14                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END
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3D PDB for HMDB0257474 (Samidorphan)

COMPND    HMDB0257474
HETATM    1  N1  UNL     1      -5.292   3.031   1.388  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.691   1.737   1.369  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.339   0.824   1.892  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.384   1.533   0.760  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.777   2.678   0.202  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.557   2.552  -0.386  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.949   1.301  -0.417  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.518   0.173   0.115  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.785   0.294   0.730  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.371  -0.820   1.278  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.861  -1.142   0.059  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.125  -1.409   1.360  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.802  -0.308   1.681  1.00  0.00           C  
HETATM   14  N2  UNL     1       1.648   0.197   0.635  1.00  0.00           N  
HETATM   15  C11 UNL     1       3.030   0.027   0.909  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.956   0.688  -0.069  1.00  0.00           C  
HETATM   17  C13 UNL     1       5.446   0.553   0.148  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.784   1.874   0.442  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.192   0.079  -0.682  1.00  0.00           C  
HETATM   20  C16 UNL     1       0.409   1.332  -1.059  1.00  0.00           C  
HETATM   21  C17 UNL     1       0.250  -1.049  -0.996  1.00  0.00           C  
HETATM   22  O3  UNL     1      -0.414  -0.700  -2.185  1.00  0.00           O  
HETATM   23  C18 UNL     1       0.929  -2.346  -1.259  1.00  0.00           C  
HETATM   24  C19 UNL     1      -0.024  -3.180  -2.123  1.00  0.00           C  
HETATM   25  C20 UNL     1      -1.385  -2.736  -1.779  1.00  0.00           C  
HETATM   26  O4  UNL     1      -2.272  -2.708  -2.583  1.00  0.00           O  
HETATM   27  C21 UNL     1      -1.688  -2.297  -0.365  1.00  0.00           C  
HETATM   28  H1  UNL     1      -6.301   3.130   1.154  1.00  0.00           H  
HETATM   29  H2  UNL     1      -4.754   3.883   1.627  1.00  0.00           H  
HETATM   30  H3  UNL     1      -3.276   3.643   0.240  1.00  0.00           H  
HETATM   31  H4  UNL     1      -1.098   3.441  -0.813  1.00  0.00           H  
HETATM   32  H5  UNL     1      -4.197  -1.003   1.738  1.00  0.00           H  
HETATM   33  H6  UNL     1       0.362  -2.377   1.337  1.00  0.00           H  
HETATM   34  H7  UNL     1      -0.944  -1.382   2.145  1.00  0.00           H  
HETATM   35  H8  UNL     1       1.484  -0.637   2.514  1.00  0.00           H  
HETATM   36  H9  UNL     1       0.236   0.553   2.101  1.00  0.00           H  
HETATM   37  H10 UNL     1       3.224   0.477   1.924  1.00  0.00           H  
HETATM   38  H11 UNL     1       3.344  -1.035   1.013  1.00  0.00           H  
HETATM   39  H12 UNL     1       3.699   0.816  -1.131  1.00  0.00           H  
HETATM   40  H13 UNL     1       6.112   0.456  -0.732  1.00  0.00           H  
HETATM   41  H14 UNL     1       5.768  -0.038   1.050  1.00  0.00           H  
HETATM   42  H15 UNL     1       4.982   2.727  -0.231  1.00  0.00           H  
HETATM   43  H16 UNL     1       4.614   2.144   1.519  1.00  0.00           H  
HETATM   44  H17 UNL     1       2.019  -0.022  -1.415  1.00  0.00           H  
HETATM   45  H18 UNL     1       0.374   1.435  -2.143  1.00  0.00           H  
HETATM   46  H19 UNL     1       0.973   2.183  -0.623  1.00  0.00           H  
HETATM   47  H20 UNL     1       0.181  -0.816  -2.969  1.00  0.00           H  
HETATM   48  H21 UNL     1       1.833  -2.107  -1.883  1.00  0.00           H  
HETATM   49  H22 UNL     1       1.176  -2.963  -0.394  1.00  0.00           H  
HETATM   50  H23 UNL     1       0.099  -4.257  -1.936  1.00  0.00           H  
HETATM   51  H24 UNL     1       0.161  -2.992  -3.195  1.00  0.00           H  
HETATM   52  H25 UNL     1      -2.758  -2.259  -0.213  1.00  0.00           H  
HETATM   53  H26 UNL     1      -1.324  -3.182   0.250  1.00  0.00           H  
CONECT    1    2   28   29
CONECT    2    3    3    4
CONECT    4    5    5    9
CONECT    5    6   30
CONECT    6    7    7   31
CONECT    7    8   20
CONECT    8    9    9   11
CONECT    9   10
CONECT   10   32
CONECT   11   12   21   27
CONECT   12   13   33   34
CONECT   13   14   35   36
CONECT   14   15   19
CONECT   15   16   37   38
CONECT   16   17   18   39
CONECT   17   18   40   41
CONECT   18   42   43
CONECT   19   20   21   44
CONECT   20   45   46
CONECT   21   22   23
CONECT   22   47
CONECT   23   24   48   49
CONECT   24   25   50   51
CONECT   25   26   26   27
CONECT   27   52   53
END
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SMILES for HMDB0257474 (Samidorphan)

NC(=O)C1=C(O)C2=C(CC3N(CC4CC4)CCC22CC(=O)CCC32O)C=C1
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INCHI for HMDB0257474 (Samidorphan)

InChI=1S/C21H26N2O4/c22-19(26)15-4-3-13-9-16-21(27)6-5-14(24)10-20(21,17(13)18(15)25)7-8-23(16)11-12-1-2-12/h3-4,12,16,25,27H,1-2,5-11H2,(H2,22,26)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
17-(Cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.0,.0,]heptadeca-2(7),3,5-triene-4-carboximidateGenerator
Chemical FormulaC21H26N2O4
Average Molecular Weight370.449
Monoisotopic Molecular Weight370.189257325
IUPAC Name17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene-4-carboxamide
Traditional Name17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene-4-carboxamide
CAS Registry NumberNot Available
SMILES
NC(=O)C1=C(O)C2=C(CC3N(CC4CC4)CCC22CC(=O)CCC32O)C=C1
InChI Identifier
InChI=1S/C21H26N2O4/c22-19(26)15-4-3-13-9-16-21(27)6-5-14(24)10-20(21,17(13)18(15)25)7-8-23(16)11-12-1-2-12/h3-4,12,16,25,27H,1-2,5-11H2,(H2,22,26)
InChI KeyRYIDHLJADOKWFM-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenanthrenes and derivatives
Sub ClassNot Available
Direct ParentPhenanthrenes and derivatives
Alternative Parents
Substituents
  • Phenanthrene
  • 2-naphthalenecarboxylic acid or derivatives
  • 2-naphthalenecarboxamide
  • Benzazocine
  • Isoquinolone
  • Tetralin
  • Salicylic acid or derivatives
  • 1-hydroxy-4-unsubstituted benzenoid
  • Aralkylamine
  • Piperidine
  • Vinylogous acid
  • Tertiary alcohol
  • Cyclic alcohol
  • Cyclic ketone
  • Tertiary aliphatic amine
  • Tertiary amine
  • Primary carboxylic acid amide
  • Ketone
  • Carboxamide group
  • Amino acid or derivatives
  • 1,2-aminoalcohol
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.09ALOGPS
logP0.46ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)7.88ChemAxon
pKa (Strongest Basic)8.94ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area103.86 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity101.04 m³·mol⁻¹ChemAxon
Polarizability39.4 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-220.39730932474
DeepCCS[M+Na]+195.62430932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SamidorphanNC(=O)C1=C(O)C2=C(CC3N(CC4CC4)CCC22CC(=O)CCC32O)C=C14168.7Standard polar33892256
SamidorphanNC(=O)C1=C(O)C2=C(CC3N(CC4CC4)CCC22CC(=O)CCC32O)C=C13153.8Standard non polar33892256
SamidorphanNC(=O)C1=C(O)C2=C(CC3N(CC4CC4)CCC22CC(=O)CCC32O)C=C13603.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Samidorphan,1TMS,isomer #1C[Si](C)(C)OC1=C(C(N)=O)C=CC2=C1C13CCN(CC4CC4)C(C2)C1(O)CCC(=O)C33396.2Semi standard non polar33892256
Samidorphan,1TMS,isomer #1C[Si](C)(C)OC1=C(C(N)=O)C=CC2=C1C13CCN(CC4CC4)C(C2)C1(O)CCC(=O)C33304.6Standard non polar33892256
Samidorphan,1TMS,isomer #1C[Si](C)(C)OC1=C(C(N)=O)C=CC2=C1C13CCN(CC4CC4)C(C2)C1(O)CCC(=O)C34283.4Standard polar33892256
Samidorphan,1TMS,isomer #2C[Si](C)(C)OC12CCC(=O)CC13CCN(CC1CC1)C2CC1=CC=C(C(N)=O)C(O)=C133344.7Semi standard non polar33892256
Samidorphan,1TMS,isomer #2C[Si](C)(C)OC12CCC(=O)CC13CCN(CC1CC1)C2CC1=CC=C(C(N)=O)C(O)=C133284.3Standard non polar33892256
Samidorphan,1TMS,isomer #2C[Si](C)(C)OC12CCC(=O)CC13CCN(CC1CC1)C2CC1=CC=C(C(N)=O)C(O)=C134258.7Standard polar33892256
Samidorphan,1TMS,isomer #4C[Si](C)(C)OC1=CC23CCN(CC4CC4)C(CC4=CC=C(C(N)=O)C(O)=C42)C3(O)CC13362.4Semi standard non polar33892256
Samidorphan,1TMS,isomer #4C[Si](C)(C)OC1=CC23CCN(CC4CC4)C(CC4=CC=C(C(N)=O)C(O)=C42)C3(O)CC13285.4Standard non polar33892256
Samidorphan,1TMS,isomer #4C[Si](C)(C)OC1=CC23CCN(CC4CC4)C(CC4=CC=C(C(N)=O)C(O)=C42)C3(O)CC14405.7Standard polar33892256
Samidorphan,2TMS,isomer #1C[Si](C)(C)OC1=C(C(N)=O)C=CC2=C1C13CCN(CC4CC4)C(C2)C1(O[Si](C)(C)C)CCC(=O)C33249.7Semi standard non polar33892256
Samidorphan,2TMS,isomer #1C[Si](C)(C)OC1=C(C(N)=O)C=CC2=C1C13CCN(CC4CC4)C(C2)C1(O[Si](C)(C)C)CCC(=O)C33312.3Standard non polar33892256
Samidorphan,2TMS,isomer #1C[Si](C)(C)OC1=C(C(N)=O)C=CC2=C1C13CCN(CC4CC4)C(C2)C1(O[Si](C)(C)C)CCC(=O)C34189.0Standard polar33892256
Samidorphan,2TMS,isomer #2C[Si](C)(C)OC1=CC23CCN(CC4CC4)C(CC4=CC=C(C(N)=O)C(O[Si](C)(C)C)=C42)C3(O)CC13309.2Semi standard non polar33892256
Samidorphan,2TMS,isomer #2C[Si](C)(C)OC1=CC23CCN(CC4CC4)C(CC4=CC=C(C(N)=O)C(O[Si](C)(C)C)=C42)C3(O)CC13311.3Standard non polar33892256
Samidorphan,2TMS,isomer #2C[Si](C)(C)OC1=CC23CCN(CC4CC4)C(CC4=CC=C(C(N)=O)C(O[Si](C)(C)C)=C42)C3(O)CC14379.8Standard polar33892256
Samidorphan,2TMS,isomer #5C[Si](C)(C)OC1=CC23CCN(CC4CC4)C(CC4=CC=C(C(N)=O)C(O)=C42)C3(O[Si](C)(C)C)CC13196.4Semi standard non polar33892256
Samidorphan,2TMS,isomer #5C[Si](C)(C)OC1=CC23CCN(CC4CC4)C(CC4=CC=C(C(N)=O)C(O)=C42)C3(O[Si](C)(C)C)CC13271.3Standard non polar33892256
Samidorphan,2TMS,isomer #5C[Si](C)(C)OC1=CC23CCN(CC4CC4)C(CC4=CC=C(C(N)=O)C(O)=C42)C3(O[Si](C)(C)C)CC14269.6Standard polar33892256
Samidorphan,2TMS,isomer #7C[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(CC(=O)CCC34O[Si](C)(C)C)C2=C1O3242.2Semi standard non polar33892256
Samidorphan,2TMS,isomer #7C[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(CC(=O)CCC34O[Si](C)(C)C)C2=C1O3401.9Standard non polar33892256
Samidorphan,2TMS,isomer #7C[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(CC(=O)CCC34O[Si](C)(C)C)C2=C1O4048.2Standard polar33892256
Samidorphan,3TMS,isomer #1C[Si](C)(C)OC1=CC23CCN(CC4CC4)C(CC4=CC=C(C(N)=O)C(O[Si](C)(C)C)=C42)C3(O[Si](C)(C)C)CC13182.5Semi standard non polar33892256
Samidorphan,3TMS,isomer #1C[Si](C)(C)OC1=CC23CCN(CC4CC4)C(CC4=CC=C(C(N)=O)C(O[Si](C)(C)C)=C42)C3(O[Si](C)(C)C)CC13317.7Standard non polar33892256
Samidorphan,3TMS,isomer #1C[Si](C)(C)OC1=CC23CCN(CC4CC4)C(CC4=CC=C(C(N)=O)C(O[Si](C)(C)C)=C42)C3(O[Si](C)(C)C)CC14173.4Standard polar33892256
Samidorphan,3TMS,isomer #10C[Si](C)(C)OC1=CCC2(O)C3CC4=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=C4C2(CCN3CC2CC2)C13341.2Semi standard non polar33892256
Samidorphan,3TMS,isomer #10C[Si](C)(C)OC1=CCC2(O)C3CC4=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=C4C2(CCN3CC2CC2)C13512.4Standard non polar33892256
Samidorphan,3TMS,isomer #10C[Si](C)(C)OC1=CCC2(O)C3CC4=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=C4C2(CCN3CC2CC2)C14233.4Standard polar33892256
Samidorphan,3TMS,isomer #11C[Si](C)(C)OC1=CC23CCN(CC4CC4)C(CC4=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=C42)C3(O)CC13326.2Semi standard non polar33892256
Samidorphan,3TMS,isomer #11C[Si](C)(C)OC1=CC23CCN(CC4CC4)C(CC4=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=C42)C3(O)CC13519.5Standard non polar33892256
Samidorphan,3TMS,isomer #11C[Si](C)(C)OC1=CC23CCN(CC4CC4)C(CC4=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=C42)C3(O)CC14233.3Standard polar33892256
Samidorphan,3TMS,isomer #2C[Si](C)(C)OC1=CCC2(O[Si](C)(C)C)C3CC4=CC=C(C(N)=O)C(O[Si](C)(C)C)=C4C2(CCN3CC2CC2)C13192.4Semi standard non polar33892256
Samidorphan,3TMS,isomer #2C[Si](C)(C)OC1=CCC2(O[Si](C)(C)C)C3CC4=CC=C(C(N)=O)C(O[Si](C)(C)C)=C4C2(CCN3CC2CC2)C13317.6Standard non polar33892256
Samidorphan,3TMS,isomer #2C[Si](C)(C)OC1=CCC2(O[Si](C)(C)C)C3CC4=CC=C(C(N)=O)C(O[Si](C)(C)C)=C4C2(CCN3CC2CC2)C14160.2Standard polar33892256
Samidorphan,3TMS,isomer #3C[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(CC(=O)CCC34O[Si](C)(C)C)C2=C1O[Si](C)(C)C3260.5Semi standard non polar33892256
Samidorphan,3TMS,isomer #3C[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(CC(=O)CCC34O[Si](C)(C)C)C2=C1O[Si](C)(C)C3464.6Standard non polar33892256
Samidorphan,3TMS,isomer #3C[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(CC(=O)CCC34O[Si](C)(C)C)C2=C1O[Si](C)(C)C3910.1Standard polar33892256
Samidorphan,3TMS,isomer #4C[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(C=C(O[Si](C)(C)C)CCC34O)C2=C1O[Si](C)(C)C3321.6Semi standard non polar33892256
Samidorphan,3TMS,isomer #4C[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(C=C(O[Si](C)(C)C)CCC34O)C2=C1O[Si](C)(C)C3449.5Standard non polar33892256
Samidorphan,3TMS,isomer #4C[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(C=C(O[Si](C)(C)C)CCC34O)C2=C1O[Si](C)(C)C4178.2Standard polar33892256
Samidorphan,3TMS,isomer #5C[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(CC(O[Si](C)(C)C)=CCC34O)C2=C1O[Si](C)(C)C3318.7Semi standard non polar33892256
Samidorphan,3TMS,isomer #5C[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(CC(O[Si](C)(C)C)=CCC34O)C2=C1O[Si](C)(C)C3444.1Standard non polar33892256
Samidorphan,3TMS,isomer #5C[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(CC(O[Si](C)(C)C)=CCC34O)C2=C1O[Si](C)(C)C4167.7Standard polar33892256
Samidorphan,3TMS,isomer #6C[Si](C)(C)OC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=CC2=C1C13CCN(CC4CC4)C(C2)C1(O)CCC(=O)C33366.7Semi standard non polar33892256
Samidorphan,3TMS,isomer #6C[Si](C)(C)OC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=CC2=C1C13CCN(CC4CC4)C(C2)C1(O)CCC(=O)C33567.9Standard non polar33892256
Samidorphan,3TMS,isomer #6C[Si](C)(C)OC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=CC2=C1C13CCN(CC4CC4)C(C2)C1(O)CCC(=O)C34016.4Standard polar33892256
Samidorphan,3TMS,isomer #7C[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(C=C(O[Si](C)(C)C)CCC34O[Si](C)(C)C)C2=C1O3204.8Semi standard non polar33892256
Samidorphan,3TMS,isomer #7C[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(C=C(O[Si](C)(C)C)CCC34O[Si](C)(C)C)C2=C1O3399.4Standard non polar33892256
Samidorphan,3TMS,isomer #7C[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(C=C(O[Si](C)(C)C)CCC34O[Si](C)(C)C)C2=C1O4047.2Standard polar33892256
Samidorphan,3TMS,isomer #8C[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(CC(O[Si](C)(C)C)=CCC34O[Si](C)(C)C)C2=C1O3215.8Semi standard non polar33892256
Samidorphan,3TMS,isomer #8C[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(CC(O[Si](C)(C)C)=CCC34O[Si](C)(C)C)C2=C1O3410.2Standard non polar33892256
Samidorphan,3TMS,isomer #8C[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(CC(O[Si](C)(C)C)=CCC34O[Si](C)(C)C)C2=C1O4043.0Standard polar33892256
Samidorphan,3TMS,isomer #9C[Si](C)(C)OC12CCC(=O)CC13CCN(CC1CC1)C2CC1=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=C133264.7Semi standard non polar33892256
Samidorphan,3TMS,isomer #9C[Si](C)(C)OC12CCC(=O)CC13CCN(CC1CC1)C2CC1=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=C133530.7Standard non polar33892256
Samidorphan,3TMS,isomer #9C[Si](C)(C)OC12CCC(=O)CC13CCN(CC1CC1)C2CC1=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=C133972.9Standard polar33892256
Samidorphan,4TMS,isomer #1C[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(C=C(O[Si](C)(C)C)CCC34O[Si](C)(C)C)C2=C1O[Si](C)(C)C3245.6Semi standard non polar33892256
Samidorphan,4TMS,isomer #1C[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(C=C(O[Si](C)(C)C)CCC34O[Si](C)(C)C)C2=C1O[Si](C)(C)C3458.4Standard non polar33892256
Samidorphan,4TMS,isomer #1C[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(C=C(O[Si](C)(C)C)CCC34O[Si](C)(C)C)C2=C1O[Si](C)(C)C3906.4Standard polar33892256
Samidorphan,4TMS,isomer #2C[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(CC(O[Si](C)(C)C)=CCC34O[Si](C)(C)C)C2=C1O[Si](C)(C)C3252.6Semi standard non polar33892256
Samidorphan,4TMS,isomer #2C[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(CC(O[Si](C)(C)C)=CCC34O[Si](C)(C)C)C2=C1O[Si](C)(C)C3463.5Standard non polar33892256
Samidorphan,4TMS,isomer #2C[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(CC(O[Si](C)(C)C)=CCC34O[Si](C)(C)C)C2=C1O[Si](C)(C)C3878.2Standard polar33892256
Samidorphan,4TMS,isomer #3C[Si](C)(C)OC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=CC2=C1C13CCN(CC4CC4)C(C2)C1(O[Si](C)(C)C)CCC(=O)C33292.5Semi standard non polar33892256
Samidorphan,4TMS,isomer #3C[Si](C)(C)OC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=CC2=C1C13CCN(CC4CC4)C(C2)C1(O[Si](C)(C)C)CCC(=O)C33575.4Standard non polar33892256
Samidorphan,4TMS,isomer #3C[Si](C)(C)OC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=CC2=C1C13CCN(CC4CC4)C(C2)C1(O[Si](C)(C)C)CCC(=O)C33762.3Standard polar33892256
Samidorphan,4TMS,isomer #4C[Si](C)(C)OC1=CC23CCN(CC4CC4)C(CC4=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C42)C3(O)CC13354.7Semi standard non polar33892256
Samidorphan,4TMS,isomer #4C[Si](C)(C)OC1=CC23CCN(CC4CC4)C(CC4=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C42)C3(O)CC13521.1Standard non polar33892256
Samidorphan,4TMS,isomer #4C[Si](C)(C)OC1=CC23CCN(CC4CC4)C(CC4=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C42)C3(O)CC14099.7Standard polar33892256
Samidorphan,4TMS,isomer #5C[Si](C)(C)OC1=CCC2(O)C3CC4=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C4C2(CCN3CC2CC2)C13358.6Semi standard non polar33892256
Samidorphan,4TMS,isomer #5C[Si](C)(C)OC1=CCC2(O)C3CC4=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C4C2(CCN3CC2CC2)C13516.1Standard non polar33892256
Samidorphan,4TMS,isomer #5C[Si](C)(C)OC1=CCC2(O)C3CC4=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C4C2(CCN3CC2CC2)C14088.0Standard polar33892256
Samidorphan,4TMS,isomer #6C[Si](C)(C)OC1=CC23CCN(CC4CC4)C(CC4=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=C42)C3(O[Si](C)(C)C)CC13243.4Semi standard non polar33892256
Samidorphan,4TMS,isomer #6C[Si](C)(C)OC1=CC23CCN(CC4CC4)C(CC4=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=C42)C3(O[Si](C)(C)C)CC13491.2Standard non polar33892256
Samidorphan,4TMS,isomer #6C[Si](C)(C)OC1=CC23CCN(CC4CC4)C(CC4=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=C42)C3(O[Si](C)(C)C)CC13964.7Standard polar33892256
Samidorphan,4TMS,isomer #7C[Si](C)(C)OC1=CCC2(O[Si](C)(C)C)C3CC4=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=C4C2(CCN3CC2CC2)C13273.0Semi standard non polar33892256
Samidorphan,4TMS,isomer #7C[Si](C)(C)OC1=CCC2(O[Si](C)(C)C)C3CC4=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=C4C2(CCN3CC2CC2)C13495.1Standard non polar33892256
Samidorphan,4TMS,isomer #7C[Si](C)(C)OC1=CCC2(O[Si](C)(C)C)C3CC4=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=C4C2(CCN3CC2CC2)C13959.2Standard polar33892256
Samidorphan,5TMS,isomer #1C[Si](C)(C)OC1=CC23CCN(CC4CC4)C(CC4=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C42)C3(O[Si](C)(C)C)CC13284.6Semi standard non polar33892256
Samidorphan,5TMS,isomer #1C[Si](C)(C)OC1=CC23CCN(CC4CC4)C(CC4=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C42)C3(O[Si](C)(C)C)CC13517.5Standard non polar33892256
Samidorphan,5TMS,isomer #1C[Si](C)(C)OC1=CC23CCN(CC4CC4)C(CC4=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C42)C3(O[Si](C)(C)C)CC13764.3Standard polar33892256
Samidorphan,5TMS,isomer #2C[Si](C)(C)OC1=CCC2(O[Si](C)(C)C)C3CC4=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C4C2(CCN3CC2CC2)C13296.9Semi standard non polar33892256
Samidorphan,5TMS,isomer #2C[Si](C)(C)OC1=CCC2(O[Si](C)(C)C)C3CC4=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C4C2(CCN3CC2CC2)C13524.0Standard non polar33892256
Samidorphan,5TMS,isomer #2C[Si](C)(C)OC1=CCC2(O[Si](C)(C)C)C3CC4=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C4C2(CCN3CC2CC2)C13736.0Standard polar33892256
Samidorphan,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=C(C(N)=O)C=CC2=C1C13CCN(CC4CC4)C(C2)C1(O)CCC(=O)C33658.9Semi standard non polar33892256
Samidorphan,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=C(C(N)=O)C=CC2=C1C13CCN(CC4CC4)C(C2)C1(O)CCC(=O)C33573.7Standard non polar33892256
Samidorphan,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=C(C(N)=O)C=CC2=C1C13CCN(CC4CC4)C(C2)C1(O)CCC(=O)C34410.3Standard polar33892256
Samidorphan,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC12CCC(=O)CC13CCN(CC1CC1)C2CC1=CC=C(C(N)=O)C(O)=C133594.5Semi standard non polar33892256
Samidorphan,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC12CCC(=O)CC13CCN(CC1CC1)C2CC1=CC=C(C(N)=O)C(O)=C133551.0Standard non polar33892256
Samidorphan,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC12CCC(=O)CC13CCN(CC1CC1)C2CC1=CC=C(C(N)=O)C(O)=C134364.7Standard polar33892256
Samidorphan,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC23CCN(CC4CC4)C(CC4=CC=C(C(N)=O)C(O)=C42)C3(O)CC13630.5Semi standard non polar33892256
Samidorphan,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC23CCN(CC4CC4)C(CC4=CC=C(C(N)=O)C(O)=C42)C3(O)CC13512.2Standard non polar33892256
Samidorphan,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC23CCN(CC4CC4)C(CC4=CC=C(C(N)=O)C(O)=C42)C3(O)CC14524.1Standard polar33892256
Samidorphan,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=C(C(N)=O)C=CC2=C1C13CCN(CC4CC4)C(C2)C1(O[Si](C)(C)C(C)(C)C)CCC(=O)C33729.3Semi standard non polar33892256
Samidorphan,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=C(C(N)=O)C=CC2=C1C13CCN(CC4CC4)C(C2)C1(O[Si](C)(C)C(C)(C)C)CCC(=O)C33800.6Standard non polar33892256
Samidorphan,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=C(C(N)=O)C=CC2=C1C13CCN(CC4CC4)C(C2)C1(O[Si](C)(C)C(C)(C)C)CCC(=O)C34311.5Standard polar33892256
Samidorphan,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC23CCN(CC4CC4)C(CC4=CC=C(C(N)=O)C(O[Si](C)(C)C(C)(C)C)=C42)C3(O)CC13811.7Semi standard non polar33892256
Samidorphan,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC23CCN(CC4CC4)C(CC4=CC=C(C(N)=O)C(O[Si](C)(C)C(C)(C)C)=C42)C3(O)CC13752.5Standard non polar33892256
Samidorphan,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC23CCN(CC4CC4)C(CC4=CC=C(C(N)=O)C(O[Si](C)(C)C(C)(C)C)=C42)C3(O)CC14543.7Standard polar33892256
Samidorphan,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CCC2(O)C3CC4=CC=C(C(N)=O)C(O[Si](C)(C)C(C)(C)C)=C4C2(CCN3CC2CC2)C13816.6Semi standard non polar33892256
Samidorphan,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CCC2(O)C3CC4=CC=C(C(N)=O)C(O[Si](C)(C)C(C)(C)C)=C4C2(CCN3CC2CC2)C13722.1Standard non polar33892256
Samidorphan,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CCC2(O)C3CC4=CC=C(C(N)=O)C(O[Si](C)(C)C(C)(C)C)=C4C2(CCN3CC2CC2)C14537.2Standard polar33892256
Samidorphan,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC23CCN(CC4CC4)C(CC4=CC=C(C(N)=O)C(O)=C42)C3(O[Si](C)(C)C(C)(C)C)CC13667.7Semi standard non polar33892256
Samidorphan,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC23CCN(CC4CC4)C(CC4=CC=C(C(N)=O)C(O)=C42)C3(O[Si](C)(C)C(C)(C)C)CC13710.0Standard non polar33892256
Samidorphan,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC23CCN(CC4CC4)C(CC4=CC=C(C(N)=O)C(O)=C42)C3(O[Si](C)(C)C(C)(C)C)CC14400.6Standard polar33892256
Samidorphan,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(CC(=O)CCC34O[Si](C)(C)C(C)(C)C)C2=C1O3674.9Semi standard non polar33892256
Samidorphan,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(CC(=O)CCC34O[Si](C)(C)C(C)(C)C)C2=C1O3892.5Standard non polar33892256
Samidorphan,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(CC(=O)CCC34O[Si](C)(C)C(C)(C)C)C2=C1O4195.3Standard polar33892256
Samidorphan,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC23CCN(CC4CC4)C(CC4=CC=C(C(N)=O)C(O[Si](C)(C)C(C)(C)C)=C42)C3(O[Si](C)(C)C(C)(C)C)CC13862.2Semi standard non polar33892256
Samidorphan,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC23CCN(CC4CC4)C(CC4=CC=C(C(N)=O)C(O[Si](C)(C)C(C)(C)C)=C42)C3(O[Si](C)(C)C(C)(C)C)CC13915.1Standard non polar33892256
Samidorphan,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC23CCN(CC4CC4)C(CC4=CC=C(C(N)=O)C(O[Si](C)(C)C(C)(C)C)=C42)C3(O[Si](C)(C)C(C)(C)C)CC14346.6Standard polar33892256
Samidorphan,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CCC2(O)C3CC4=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=C4C2(CCN3CC2CC2)C14006.2Semi standard non polar33892256
Samidorphan,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CCC2(O)C3CC4=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=C4C2(CCN3CC2CC2)C14096.8Standard non polar33892256
Samidorphan,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CCC2(O)C3CC4=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=C4C2(CCN3CC2CC2)C14394.0Standard polar33892256
Samidorphan,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1=CC23CCN(CC4CC4)C(CC4=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=C42)C3(O)CC13997.6Semi standard non polar33892256
Samidorphan,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1=CC23CCN(CC4CC4)C(CC4=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=C42)C3(O)CC14123.5Standard non polar33892256
Samidorphan,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1=CC23CCN(CC4CC4)C(CC4=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=C42)C3(O)CC14398.3Standard polar33892256
Samidorphan,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CCC2(O[Si](C)(C)C(C)(C)C)C3CC4=CC=C(C(N)=O)C(O[Si](C)(C)C(C)(C)C)=C4C2(CCN3CC2CC2)C13860.8Semi standard non polar33892256
Samidorphan,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CCC2(O[Si](C)(C)C(C)(C)C)C3CC4=CC=C(C(N)=O)C(O[Si](C)(C)C(C)(C)C)=C4C2(CCN3CC2CC2)C13890.0Standard non polar33892256
Samidorphan,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CCC2(O[Si](C)(C)C(C)(C)C)C3CC4=CC=C(C(N)=O)C(O[Si](C)(C)C(C)(C)C)=C4C2(CCN3CC2CC2)C14328.4Standard polar33892256
Samidorphan,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(CC(=O)CCC34O[Si](C)(C)C(C)(C)C)C2=C1O[Si](C)(C)C(C)(C)C3851.0Semi standard non polar33892256
Samidorphan,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(CC(=O)CCC34O[Si](C)(C)C(C)(C)C)C2=C1O[Si](C)(C)C(C)(C)C4118.9Standard non polar33892256
Samidorphan,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(CC(=O)CCC34O[Si](C)(C)C(C)(C)C)C2=C1O[Si](C)(C)C(C)(C)C4117.5Standard polar33892256
Samidorphan,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(C=C(O[Si](C)(C)C(C)(C)C)CCC34O)C2=C1O[Si](C)(C)C(C)(C)C3920.2Semi standard non polar33892256
Samidorphan,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(C=C(O[Si](C)(C)C(C)(C)C)CCC34O)C2=C1O[Si](C)(C)C(C)(C)C4054.8Standard non polar33892256
Samidorphan,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(C=C(O[Si](C)(C)C(C)(C)C)CCC34O)C2=C1O[Si](C)(C)C(C)(C)C4384.8Standard polar33892256
Samidorphan,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(CC(O[Si](C)(C)C(C)(C)C)=CCC34O)C2=C1O[Si](C)(C)C(C)(C)C3907.9Semi standard non polar33892256
Samidorphan,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(CC(O[Si](C)(C)C(C)(C)C)=CCC34O)C2=C1O[Si](C)(C)C(C)(C)C4017.7Standard non polar33892256
Samidorphan,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(CC(O[Si](C)(C)C(C)(C)C)=CCC34O)C2=C1O[Si](C)(C)C(C)(C)C4365.5Standard polar33892256
Samidorphan,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC2=C1C13CCN(CC4CC4)C(C2)C1(O)CCC(=O)C34030.5Semi standard non polar33892256
Samidorphan,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC2=C1C13CCN(CC4CC4)C(C2)C1(O)CCC(=O)C34216.7Standard non polar33892256
Samidorphan,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC2=C1C13CCN(CC4CC4)C(C2)C1(O)CCC(=O)C34209.1Standard polar33892256
Samidorphan,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(C=C(O[Si](C)(C)C(C)(C)C)CCC34O[Si](C)(C)C(C)(C)C)C2=C1O3801.5Semi standard non polar33892256
Samidorphan,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(C=C(O[Si](C)(C)C(C)(C)C)CCC34O[Si](C)(C)C(C)(C)C)C2=C1O3999.3Standard non polar33892256
Samidorphan,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(C=C(O[Si](C)(C)C(C)(C)C)CCC34O[Si](C)(C)C(C)(C)C)C2=C1O4238.5Standard polar33892256
Samidorphan,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(CC(O[Si](C)(C)C(C)(C)C)=CCC34O[Si](C)(C)C(C)(C)C)C2=C1O3802.9Semi standard non polar33892256
Samidorphan,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(CC(O[Si](C)(C)C(C)(C)C)=CCC34O[Si](C)(C)C(C)(C)C)C2=C1O3971.2Standard non polar33892256
Samidorphan,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(CC(O[Si](C)(C)C(C)(C)C)=CCC34O[Si](C)(C)C(C)(C)C)C2=C1O4226.7Standard polar33892256
Samidorphan,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC12CCC(=O)CC13CCN(CC1CC1)C2CC1=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=C133915.4Semi standard non polar33892256
Samidorphan,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC12CCC(=O)CC13CCN(CC1CC1)C2CC1=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=C134176.8Standard non polar33892256
Samidorphan,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC12CCC(=O)CC13CCN(CC1CC1)C2CC1=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=C134149.8Standard polar33892256
Samidorphan,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(C=C(O[Si](C)(C)C(C)(C)C)CCC34O[Si](C)(C)C(C)(C)C)C2=C1O[Si](C)(C)C(C)(C)C3958.6Semi standard non polar33892256
Samidorphan,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(C=C(O[Si](C)(C)C(C)(C)C)CCC34O[Si](C)(C)C(C)(C)C)C2=C1O[Si](C)(C)C(C)(C)C4202.6Standard non polar33892256
Samidorphan,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(C=C(O[Si](C)(C)C(C)(C)C)CCC34O[Si](C)(C)C(C)(C)C)C2=C1O[Si](C)(C)C(C)(C)C4141.9Standard polar33892256
Samidorphan,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(CC(O[Si](C)(C)C(C)(C)C)=CCC34O[Si](C)(C)C(C)(C)C)C2=C1O[Si](C)(C)C(C)(C)C3962.9Semi standard non polar33892256
Samidorphan,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(CC(O[Si](C)(C)C(C)(C)C)=CCC34O[Si](C)(C)C(C)(C)C)C2=C1O[Si](C)(C)C(C)(C)C4172.2Standard non polar33892256
Samidorphan,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C2CC3N(CC4CC4)CCC4(CC(O[Si](C)(C)C(C)(C)C)=CCC34O[Si](C)(C)C(C)(C)C)C2=C1O[Si](C)(C)C(C)(C)C4102.8Standard polar33892256
Samidorphan,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC2=C1C13CCN(CC4CC4)C(C2)C1(O[Si](C)(C)C(C)(C)C)CCC(=O)C34088.7Semi standard non polar33892256
Samidorphan,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC2=C1C13CCN(CC4CC4)C(C2)C1(O[Si](C)(C)C(C)(C)C)CCC(=O)C34374.5Standard non polar33892256
Samidorphan,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC2=C1C13CCN(CC4CC4)C(C2)C1(O[Si](C)(C)C(C)(C)C)CCC(=O)C33992.9Standard polar33892256
Samidorphan,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC23CCN(CC4CC4)C(CC4=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C42)C3(O)CC14181.6Semi standard non polar33892256
Samidorphan,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC23CCN(CC4CC4)C(CC4=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C42)C3(O)CC14275.6Standard non polar33892256
Samidorphan,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC23CCN(CC4CC4)C(CC4=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C42)C3(O)CC14297.4Standard polar33892256
Samidorphan,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CCC2(O)C3CC4=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4C2(CCN3CC2CC2)C14176.5Semi standard non polar33892256
Samidorphan,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CCC2(O)C3CC4=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4C2(CCN3CC2CC2)C14240.4Standard non polar33892256
Samidorphan,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CCC2(O)C3CC4=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4C2(CCN3CC2CC2)C14274.1Standard polar33892256
Samidorphan,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC23CCN(CC4CC4)C(CC4=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=C42)C3(O[Si](C)(C)C(C)(C)C)CC14049.2Semi standard non polar33892256
Samidorphan,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC23CCN(CC4CC4)C(CC4=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=C42)C3(O[Si](C)(C)C(C)(C)C)CC14239.9Standard non polar33892256
Samidorphan,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC23CCN(CC4CC4)C(CC4=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=C42)C3(O[Si](C)(C)C(C)(C)C)CC14149.4Standard polar33892256
Samidorphan,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CCC2(O[Si](C)(C)C(C)(C)C)C3CC4=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=C4C2(CCN3CC2CC2)C14063.4Semi standard non polar33892256
Samidorphan,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CCC2(O[Si](C)(C)C(C)(C)C)C3CC4=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=C4C2(CCN3CC2CC2)C14213.9Standard non polar33892256
Samidorphan,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CCC2(O[Si](C)(C)C(C)(C)C)C3CC4=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=C4C2(CCN3CC2CC2)C14134.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Samidorphan GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bvl-6039000000-b6d98d386c714cfd2ec02021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Samidorphan GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Samidorphan GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Samidorphan GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Samidorphan GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Samidorphan GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Samidorphan GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Samidorphan GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Samidorphan GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Samidorphan GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Samidorphan GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Samidorphan GC-MS (TBDMS_1_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Samidorphan GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Samidorphan GC-MS (TBDMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Samidorphan GC-MS (TBDMS_2_8) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Samidorphan GC-MS (TBDMS_2_9) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Samidorphan GC-MS (TBDMS_2_10) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9799636
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11624889
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]