Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:37:41 UTC

Update Date

2021-09-26 23:11:48 UTC

HMDB ID

HMDB0256274

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pentamorphone

Description

Pentamorphone belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic. Based on a literature review a significant number of articles have been published on Pentamorphone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pentamorphone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pentamorphone 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

  Mrv1652309112118382D          

 27 31  0  0  0  0            999 V2000
   -0.9628   -5.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7218   -4.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1226   -4.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032   -3.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1371   -3.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152   -2.5378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5647   -1.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1605   -1.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215   -1.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2298   -0.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543   -0.1192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981   -0.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143   -0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    0.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773    0.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7221   -0.7973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0245   -1.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8495   -1.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6186   -0.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604    0.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8056    0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2106   -0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7294   -1.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2760    0.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2559    0.4991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6211   -0.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 12 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END

HMDB0256274
     RDKit          3D
Pentamorphone
 55 59  0  0  0  0  0  0  0  0999 V2000
    5.3521    1.4840    0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7057    0.9748   -0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147    0.2286   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504   -0.2907   -1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758   -1.0243   -1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5724   -0.1488   -0.3110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869   -0.9176    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0286   -1.8993    1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348   -1.3736    2.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3109    0.0977    2.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005    0.7708    2.7399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9964    0.6539    2.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797    2.0272    2.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4704    2.3079    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6139    3.4528   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4669    4.6869    0.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8941    3.3738   -1.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0369    2.1130   -2.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016    0.9609   -1.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307    1.1475   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372   -0.0177    0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7981   -0.6959    1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4035   -1.5125    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4836   -2.2607   -0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2119   -3.5917   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414   -1.4505   -1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344   -0.4046   -1.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1255    2.2549    0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8733    0.6795    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971    1.9763    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291    1.7731   -1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4216    0.2525   -0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118    0.9195    0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346   -0.6039    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5314    0.4922   -2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4420   -1.0172   -1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0452   -1.3799   -1.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7587   -1.9182   -0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3891    0.7029   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -2.9663    0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964   -2.0047    2.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6661    0.3547    3.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607    4.7915    1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0068    4.2803   -2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2554    2.0437   -3.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5574    0.1147    1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132   -1.2837    2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9986   -0.8164   -0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1230   -2.2228    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136   -4.2490   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2816   -3.9221   -0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784   -3.7861    0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042   -2.1259   -1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9400   -0.6631   -2.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050   -0.3686   -2.8569 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  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 21  7  1  0
 26  7  1  0
 21 12  1  0
 20 14  1  0
 27 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  8 40  1  0
  9 41  1  0
 12 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 25 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
M  END

  Mrv1652309112118382D          

 27 31  0  0  0  0            999 V2000
   -0.9628   -5.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7218   -4.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1226   -4.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032   -3.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1371   -3.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152   -2.5378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5647   -1.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1605   -1.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215   -1.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2298   -0.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543   -0.1192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981   -0.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143   -0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    0.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773    0.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7221   -0.7973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0245   -1.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8495   -1.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6186   -0.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604    0.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8056    0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2106   -0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7294   -1.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2760    0.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2559    0.4991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6211   -0.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 12 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256274

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCNC12C=CC(=O)C3OC4=C(O)C=CC5=C4C13CCN(C)C2C5

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O3/c1-3-4-5-11-23-22-9-8-16(26)20-21(22)10-12-24(2)17(22)13-14-6-7-15(25)19(27-20)18(14)21/h6-9,17,20,23,25H,3-5,10-13H2,1-2H3

> <INCHI_KEY>
NRPCWSUJMWEFOK-UHFFFAOYSA-N

> <FORMULA>
C22H28N2O3

> <MOLECULAR_WEIGHT>
368.477

> <EXACT_MASS>
368.20999277

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.443923870122184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-hydroxy-4-methyl-17-(pentylamino)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-14-one

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.911701089777527

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.140644904961967

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.092204085544843

> <JCHEM_PKA_STRONGEST_BASIC>
8.706555400195162

> <JCHEM_POLAR_SURFACE_AREA>
61.80000000000001

> <JCHEM_REFRACTIVITY>
105.40549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-hydroxy-4-methyl-17-(pentylamino)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-14-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256274
     RDKit          3D
Pentamorphone
 55 59  0  0  0  0  0  0  0  0999 V2000
    5.3521    1.4840    0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7057    0.9748   -0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147    0.2286   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504   -0.2907   -1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758   -1.0243   -1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5724   -0.1488   -0.3110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869   -0.9176    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0286   -1.8993    1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348   -1.3736    2.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3109    0.0977    2.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005    0.7708    2.7399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9964    0.6539    2.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797    2.0272    2.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4704    2.3079    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6139    3.4528   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4669    4.6869    0.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8941    3.3738   -1.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0369    2.1130   -2.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016    0.9609   -1.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307    1.1475   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372   -0.0177    0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7981   -0.6959    1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4035   -1.5125    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4836   -2.2607   -0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2119   -3.5917   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414   -1.4505   -1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344   -0.4046   -1.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1255    2.2549    0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8733    0.6795    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971    1.9763    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291    1.7731   -1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4216    0.2525   -0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118    0.9195    0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346   -0.6039    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5314    0.4922   -2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4420   -1.0172   -1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0452   -1.3799   -1.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7587   -1.9182   -0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3891    0.7029   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -2.9663    0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964   -2.0047    2.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6661    0.3547    3.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607    4.7915    1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0068    4.2803   -2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2554    2.0437   -3.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5574    0.1147    1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132   -1.2837    2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9986   -0.8164   -0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1230   -2.2228    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136   -4.2490   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2816   -3.9221   -0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784   -3.7861    0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042   -2.1259   -1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9400   -0.6631   -2.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050   -0.3686   -2.8569 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  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 21  7  1  0
 26  7  1  0
 21 12  1  0
 20 14  1  0
 27 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  8 40  1  0
  9 41  1  0
 12 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 25 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  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      -1.797 -10.592   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.347  -9.119   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.229  -8.755   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.753  -7.267   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.123  -6.392   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.082  -4.737   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.054  -3.028   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.300  -3.645   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.160  -2.448   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.429  -0.850   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.155  -0.223   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.116  -0.201   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.520  -1.279   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.365   0.245   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.078   0.042   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -1.348  -1.488   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       0.168  -2.587   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.912  -3.689   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.452  -2.796   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.021  -1.373   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.659   0.052   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.237   0.015   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.993  -1.337   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.095  -2.656   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.115   1.406   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.344   0.932   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.026  -1.791   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   13   17                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   26                                                  
CONECT   13   12    7   14   20                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   27                                                  
CONECT   17   16    7   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   13   21                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   22                                                            
CONECT   26   21   12                                                       
CONECT   27   16                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

COMPND    HMDB0256274
HETATM    1  C1  UNL     1       5.352   1.484   0.759  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.706   0.975  -0.507  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.415   0.229  -0.158  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.750  -0.291  -1.412  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.476  -1.024  -1.000  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.572  -0.149  -0.311  1.00  0.00           N  
HETATM    7  C6  UNL     1      -0.587  -0.918   0.140  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.029  -1.899   1.073  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.435  -1.374   2.227  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.311   0.098   2.394  1.00  0.00           C  
HETATM   11  O1  UNL     1       1.300   0.771   2.740  1.00  0.00           O  
HETATM   12  C10 UNL     1      -0.996   0.654   2.135  1.00  0.00           C  
HETATM   13  O2  UNL     1      -1.180   2.027   2.012  1.00  0.00           O  
HETATM   14  C11 UNL     1      -1.470   2.308   0.658  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.614   3.453  -0.119  1.00  0.00           C  
HETATM   16  O3  UNL     1      -1.467   4.687   0.502  1.00  0.00           O  
HETATM   17  C13 UNL     1      -1.894   3.374  -1.469  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.037   2.113  -2.075  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.902   0.961  -1.334  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.631   1.147  -0.011  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.537  -0.018   0.897  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.798  -0.696   1.238  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.404  -1.513   0.165  1.00  0.00           C  
HETATM   24  N2  UNL     1      -2.484  -2.261  -0.614  1.00  0.00           N  
HETATM   25  C20 UNL     1      -2.212  -3.592  -0.258  1.00  0.00           C  
HETATM   26  C21 UNL     1      -1.341  -1.450  -1.022  1.00  0.00           C  
HETATM   27  C22 UNL     1      -1.934  -0.405  -1.932  1.00  0.00           C  
HETATM   28  H1  UNL     1       6.125   2.255   0.548  1.00  0.00           H  
HETATM   29  H2  UNL     1       5.873   0.679   1.302  1.00  0.00           H  
HETATM   30  H3  UNL     1       4.597   1.976   1.410  1.00  0.00           H  
HETATM   31  H4  UNL     1       4.529   1.773  -1.233  1.00  0.00           H  
HETATM   32  H5  UNL     1       5.422   0.253  -0.988  1.00  0.00           H  
HETATM   33  H6  UNL     1       2.712   0.919   0.331  1.00  0.00           H  
HETATM   34  H7  UNL     1       3.735  -0.604   0.496  1.00  0.00           H  
HETATM   35  H8  UNL     1       2.531   0.492  -2.134  1.00  0.00           H  
HETATM   36  H9  UNL     1       3.442  -1.017  -1.883  1.00  0.00           H  
HETATM   37  H10 UNL     1       1.045  -1.380  -1.979  1.00  0.00           H  
HETATM   38  H11 UNL     1       1.759  -1.918  -0.444  1.00  0.00           H  
HETATM   39  H12 UNL     1       0.389   0.703  -0.807  1.00  0.00           H  
HETATM   40  H13 UNL     1       0.047  -2.966   0.923  1.00  0.00           H  
HETATM   41  H14 UNL     1       0.896  -2.005   2.979  1.00  0.00           H  
HETATM   42  H15 UNL     1      -1.666   0.355   3.021  1.00  0.00           H  
HETATM   43  H16 UNL     1      -1.261   4.792   1.478  1.00  0.00           H  
HETATM   44  H17 UNL     1      -2.007   4.280  -2.070  1.00  0.00           H  
HETATM   45  H18 UNL     1      -2.255   2.044  -3.137  1.00  0.00           H  
HETATM   46  H19 UNL     1      -3.557   0.115   1.497  1.00  0.00           H  
HETATM   47  H20 UNL     1      -2.613  -1.284   2.177  1.00  0.00           H  
HETATM   48  H21 UNL     1      -3.999  -0.816  -0.500  1.00  0.00           H  
HETATM   49  H22 UNL     1      -4.123  -2.223   0.651  1.00  0.00           H  
HETATM   50  H23 UNL     1      -3.014  -4.249  -0.694  1.00  0.00           H  
HETATM   51  H24 UNL     1      -1.282  -3.922  -0.793  1.00  0.00           H  
HETATM   52  H25 UNL     1      -2.178  -3.786   0.834  1.00  0.00           H  
HETATM   53  H26 UNL     1      -0.704  -2.126  -1.618  1.00  0.00           H  
HETATM   54  H27 UNL     1      -2.940  -0.663  -2.276  1.00  0.00           H  
HETATM   55  H28 UNL     1      -1.305  -0.369  -2.857  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6   37   38
CONECT    6    7   39
CONECT    7    8   21   26
CONECT    8    9    9   40
CONECT    9   10   41
CONECT   10   11   11   12
CONECT   12   13   21   42
CONECT   13   14
CONECT   14   15   15   20
CONECT   15   16   17
CONECT   16   43
CONECT   17   18   18   44
CONECT   18   19   45
CONECT   19   20   20   27
CONECT   20   21
CONECT   21   22
CONECT   22   23   46   47
CONECT   23   24   48   49
CONECT   24   25   26
CONECT   25   50   51   52
CONECT   26   27   53
CONECT   27   54   55
END

HMDB0256274
     RDKit          3D
Pentamorphone
 55 59  0  0  0  0  0  0  0  0999 V2000
    5.3521    1.4840    0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7057    0.9748   -0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147    0.2286   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504   -0.2907   -1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758   -1.0243   -1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5724   -0.1488   -0.3110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869   -0.9176    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0286   -1.8993    1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348   -1.3736    2.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3109    0.0977    2.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005    0.7708    2.7399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9964    0.6539    2.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797    2.0272    2.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4704    2.3079    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6139    3.4528   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4669    4.6869    0.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8941    3.3738   -1.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0369    2.1130   -2.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016    0.9609   -1.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307    1.1475   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372   -0.0177    0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7981   -0.6959    1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4035   -1.5125    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4836   -2.2607   -0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2119   -3.5917   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414   -1.4505   -1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344   -0.4046   -1.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1255    2.2549    0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8733    0.6795    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971    1.9763    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291    1.7731   -1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4216    0.2525   -0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118    0.9195    0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346   -0.6039    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5314    0.4922   -2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4420   -1.0172   -1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0452   -1.3799   -1.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7587   -1.9182   -0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3891    0.7029   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -2.9663    0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964   -2.0047    2.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6661    0.3547    3.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607    4.7915    1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0068    4.2803   -2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2554    2.0437   -3.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5574    0.1147    1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132   -1.2837    2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9986   -0.8164   -0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1230   -2.2228    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136   -4.2490   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2816   -3.9221   -0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784   -3.7861    0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042   -2.1259   -1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9400   -0.6631   -2.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050   -0.3686   -2.8569 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  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 21  7  1  0
 26  7  1  0
 21 12  1  0
 20 14  1  0
 27 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  8 40  1  0
  9 41  1  0
 12 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 25 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₈N₂O₃

Average Molecular Weight

368.477

Monoisotopic Molecular Weight

368.20999277

IUPAC Name

10-hydroxy-4-methyl-17-(pentylamino)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-14-one

Traditional Name

10-hydroxy-4-methyl-17-(pentylamino)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-14-one

CAS Registry Number

Not Available

SMILES

CCCCCNC12C=CC(=O)C3OC4=C(O)C=CC5=C4C13CCN(C)C2C5

InChI Identifier

InChI=1S/C22H28N2O3/c1-3-4-5-11-23-22-9-8-16(26)20-21(22)10-12-24(2)17(22)13-14-6-7-15(25)19(27-20)18(14)21/h6-9,17,20,23,25H,3-5,10-13H2,1-2H3

InChI Key

NRPCWSUJMWEFOK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Morphinans

Sub Class

Not Available

Direct Parent

Morphinans

Alternative Parents

Substituents

Morphinan
Phenanthrene
Isoquinolone
Tetralin
Coumaran
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
3-aminopiperidine
Cyclohexenone
Aralkylamine
Phenol
Benzenoid
Piperidine
Ketone
Tertiary aliphatic amine
Tertiary amine
Secondary aliphatic amine
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary amine
Hydrocarbon derivative
Organic oxide
Amine
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic nitrogen 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 (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.44	ALOGPS
logP	2.91	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	10.09	ChemAxon
pKa (Strongest Basic)	8.71	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	61.8 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	105.41 m³·mol⁻¹	ChemAxon
Polarizability	40.44 Å³	ChemAxon
Number of Rings	5	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]-	227.431	30932474
DeepCCS	[M+Na]+	202.659	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pentamorphone	CCCCCNC12C=CC(=O)C3OC4=C(O)C=CC5=C4C13CCN(C)C2C5	4367.2	Standard polar	33892256
Pentamorphone	CCCCCNC12C=CC(=O)C3OC4=C(O)C=CC5=C4C13CCN(C)C2C5	2946.2	Standard non polar	33892256
Pentamorphone	CCCCCNC12C=CC(=O)C3OC4=C(O)C=CC5=C4C13CCN(C)C2C5	2923.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pentamorphone,2TMS,isomer #1	CCCCCNC12C=CC(O[Si](C)(C)C)=C3OC4=C(O[Si](C)(C)C)C=CC5=C4C31CCN(C)C2C5	3073.2	Semi standard non polar	33892256
Pentamorphone,2TMS,isomer #1	CCCCCNC12C=CC(O[Si](C)(C)C)=C3OC4=C(O[Si](C)(C)C)C=CC5=C4C31CCN(C)C2C5	3038.8	Standard non polar	33892256
Pentamorphone,2TMS,isomer #1	CCCCCNC12C=CC(O[Si](C)(C)C)=C3OC4=C(O[Si](C)(C)C)C=CC5=C4C31CCN(C)C2C5	3747.5	Standard polar	33892256
Pentamorphone,2TMS,isomer #2	CCCCCN(C12C=CC(=O)C3OC4=C(O[Si](C)(C)C)C=CC5=C4C31CCN(C)C2C5)[Si](C)(C)C	3067.2	Semi standard non polar	33892256
Pentamorphone,2TMS,isomer #2	CCCCCN(C12C=CC(=O)C3OC4=C(O[Si](C)(C)C)C=CC5=C4C31CCN(C)C2C5)[Si](C)(C)C	3211.8	Standard non polar	33892256
Pentamorphone,2TMS,isomer #2	CCCCCN(C12C=CC(=O)C3OC4=C(O[Si](C)(C)C)C=CC5=C4C31CCN(C)C2C5)[Si](C)(C)C	3738.3	Standard polar	33892256
Pentamorphone,2TMS,isomer #3	CCCCCN(C12C=CC(O[Si](C)(C)C)=C3OC4=C(O)C=CC5=C4C31CCN(C)C2C5)[Si](C)(C)C	3030.4	Semi standard non polar	33892256
Pentamorphone,2TMS,isomer #3	CCCCCN(C12C=CC(O[Si](C)(C)C)=C3OC4=C(O)C=CC5=C4C31CCN(C)C2C5)[Si](C)(C)C	3121.8	Standard non polar	33892256
Pentamorphone,2TMS,isomer #3	CCCCCN(C12C=CC(O[Si](C)(C)C)=C3OC4=C(O)C=CC5=C4C31CCN(C)C2C5)[Si](C)(C)C	3775.7	Standard polar	33892256
Pentamorphone,3TMS,isomer #1	CCCCCN(C12C=CC(O[Si](C)(C)C)=C3OC4=C(O[Si](C)(C)C)C=CC5=C4C31CCN(C)C2C5)[Si](C)(C)C	3070.3	Semi standard non polar	33892256
Pentamorphone,3TMS,isomer #1	CCCCCN(C12C=CC(O[Si](C)(C)C)=C3OC4=C(O[Si](C)(C)C)C=CC5=C4C31CCN(C)C2C5)[Si](C)(C)C	3123.0	Standard non polar	33892256
Pentamorphone,3TMS,isomer #1	CCCCCN(C12C=CC(O[Si](C)(C)C)=C3OC4=C(O[Si](C)(C)C)C=CC5=C4C31CCN(C)C2C5)[Si](C)(C)C	3661.8	Standard polar	33892256
Pentamorphone,2TBDMS,isomer #1	CCCCCNC12C=CC(O[Si](C)(C)C(C)(C)C)=C3OC4=C(O[Si](C)(C)C(C)(C)C)C=CC5=C4C31CCN(C)C2C5	3508.3	Semi standard non polar	33892256
Pentamorphone,2TBDMS,isomer #1	CCCCCNC12C=CC(O[Si](C)(C)C(C)(C)C)=C3OC4=C(O[Si](C)(C)C(C)(C)C)C=CC5=C4C31CCN(C)C2C5	3497.8	Standard non polar	33892256
Pentamorphone,2TBDMS,isomer #1	CCCCCNC12C=CC(O[Si](C)(C)C(C)(C)C)=C3OC4=C(O[Si](C)(C)C(C)(C)C)C=CC5=C4C31CCN(C)C2C5	3944.5	Standard polar	33892256
Pentamorphone,2TBDMS,isomer #2	CCCCCN(C12C=CC(=O)C3OC4=C(O[Si](C)(C)C(C)(C)C)C=CC5=C4C31CCN(C)C2C5)[Si](C)(C)C(C)(C)C	3527.2	Semi standard non polar	33892256
Pentamorphone,2TBDMS,isomer #2	CCCCCN(C12C=CC(=O)C3OC4=C(O[Si](C)(C)C(C)(C)C)C=CC5=C4C31CCN(C)C2C5)[Si](C)(C)C(C)(C)C	3647.1	Standard non polar	33892256
Pentamorphone,2TBDMS,isomer #2	CCCCCN(C12C=CC(=O)C3OC4=C(O[Si](C)(C)C(C)(C)C)C=CC5=C4C31CCN(C)C2C5)[Si](C)(C)C(C)(C)C	3911.6	Standard polar	33892256
Pentamorphone,2TBDMS,isomer #3	CCCCCN(C12C=CC(O[Si](C)(C)C(C)(C)C)=C3OC4=C(O)C=CC5=C4C31CCN(C)C2C5)[Si](C)(C)C(C)(C)C	3471.5	Semi standard non polar	33892256
Pentamorphone,2TBDMS,isomer #3	CCCCCN(C12C=CC(O[Si](C)(C)C(C)(C)C)=C3OC4=C(O)C=CC5=C4C31CCN(C)C2C5)[Si](C)(C)C(C)(C)C	3557.1	Standard non polar	33892256
Pentamorphone,2TBDMS,isomer #3	CCCCCN(C12C=CC(O[Si](C)(C)C(C)(C)C)=C3OC4=C(O)C=CC5=C4C31CCN(C)C2C5)[Si](C)(C)C(C)(C)C	3946.7	Standard polar	33892256
Pentamorphone,3TBDMS,isomer #1	CCCCCN(C12C=CC(O[Si](C)(C)C(C)(C)C)=C3OC4=C(O[Si](C)(C)C(C)(C)C)C=CC5=C4C31CCN(C)C2C5)[Si](C)(C)C(C)(C)C	3722.5	Semi standard non polar	33892256
Pentamorphone,3TBDMS,isomer #1	CCCCCN(C12C=CC(O[Si](C)(C)C(C)(C)C)=C3OC4=C(O[Si](C)(C)C(C)(C)C)C=CC5=C4C31CCN(C)C2C5)[Si](C)(C)C(C)(C)C	3738.5	Standard non polar	33892256
Pentamorphone,3TBDMS,isomer #1	CCCCCN(C12C=CC(O[Si](C)(C)C(C)(C)C)=C3OC4=C(O[Si](C)(C)C(C)(C)C)C=CC5=C4C31CCN(C)C2C5)[Si](C)(C)C(C)(C)C	3885.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pentamorphone GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-8093000000-78a73f4e4e0938ff334a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentamorphone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentamorphone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentamorphone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentamorphone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentamorphone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentamorphone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentamorphone GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	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

10764666

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pentamorphone

METLIN ID

Not Available

PubChem Compound

22027002

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 Pentamorphone (HMDB0256274)

MOL for HMDB0256274 (Pentamorphone)

3D MOL for HMDB0256274 (Pentamorphone)

3D SDF for HMDB0256274 (Pentamorphone)

3D-SDF for HMDB0256274 (Pentamorphone)

PDB for HMDB0256274 (Pentamorphone)

3D PDB for HMDB0256274 (Pentamorphone)

SMILES for HMDB0256274 (Pentamorphone)

INCHI for HMDB0256274 (Pentamorphone)

Structure for HMDB0256274 (Pentamorphone)

3D Structure for HMDB0256274 (Pentamorphone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra