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 14:22:16 UTC

Update Date

2021-09-26 23:09:17 UTC

HMDB ID

HMDB0254892

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5alpha,6alpha)-, 3-(hydrogen sulfate)

Description

{10-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,15-tetraen-14-yl}oxidanesulfonic acid 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 very few articles have been published on {10-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,15-tetraen-14-yl}oxidanesulfonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5alpha,6alpha)-, 3-(hydrogen sulfate) is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5alpha,6alpha)-, 3-(hydrogen sulfate) 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


  Mrv1652309112116222D          

 25 29  0  0  0  0            999 V2000
   -1.2926    1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132    0.4469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533   -0.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481   -0.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114   -0.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741   -0.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    0.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238    0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6258    0.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686   -0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963   -0.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953   -0.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0223    0.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410    0.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3826   -1.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5328   -1.7025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075   -1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1167   -1.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7429   -1.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4085   -0.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024   -2.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3009   -3.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9041   -3.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2619   -3.7303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8636   -2.5237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 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
  6 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
M  END

HMDB0254892
     RDKit          3D
Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5alpha,6alpha)-, 3-(...
 44 48  0  0  0  0  0  0  0  0999 V2000
   -3.2384   -2.3945   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901   -1.7302   -0.0579 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293   -1.1449   -1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978   -0.6864   -1.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0889    0.0605    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901    1.3928   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894    1.6107    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924    2.9230    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754    3.8955   -0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    3.5391   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    4.4506   -1.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4956    2.2237   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847    1.4788   -0.5735 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168    0.4307    0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337   -0.7541    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440   -1.0388   -0.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5231   -1.0882   -0.9382 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.9907    0.2914   -1.3742 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0705   -2.1455   -1.8419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9831   -1.3717    0.6642 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822   -1.9137    0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3277   -1.8734    1.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4611   -0.6128    1.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223   -0.7656    1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160    0.5027    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0630   -3.5032   -0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8621   -2.1334    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7760   -2.2344   -1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5852   -1.9637   -2.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062   -0.3288   -1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954   -1.5226   -1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0669    0.0275   -2.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2209    3.1778    0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696    4.9226   -0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9328    4.2368   -1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784    0.9158    1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235   -0.6357    1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3023   -0.5352    1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856   -2.8667    0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567   -2.7593    1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2384   -0.0027    2.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4003   -1.2556    1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4949    0.2973    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0924    0.8838    1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 15 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24  2  1  0
 14  5  1  0
 23  5  1  0
 12  6  1  0
 25  7  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 14 36  1  0
 15 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
 25 44  1  0
M  END


  Mrv1652309112116222D          

 25 29  0  0  0  0            999 V2000
   -1.2926    1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132    0.4469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533   -0.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481   -0.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114   -0.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741   -0.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    0.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238    0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6258    0.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686   -0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963   -0.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953   -0.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0223    0.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410    0.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3826   -1.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5328   -1.7025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075   -1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1167   -1.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7429   -1.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4085   -0.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024   -2.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3009   -3.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9041   -3.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2619   -3.7303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8636   -2.5237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 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
  6 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254892

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCC23C4OC5=C(O)C=CC(CC1C2C=CC4OS(O)(=O)=O)=C35

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO6S/c1-18-7-6-17-10-3-5-13(24-25(20,21)22)16(17)23-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19H,6-8H2,1H3,(H,20,21,22)

> <INCHI_KEY>
FSUXDJDFTDDUJZ-UHFFFAOYSA-N

> <FORMULA>
C17H19NO6S

> <MOLECULAR_WEIGHT>
365.4

> <EXACT_MASS>
365.09330851

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.64661026010561

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-0.22575327620508062

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.187677349698939

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.683221922130997

> <JCHEM_PKA_STRONGEST_BASIC>
9.084015196526483

> <JCHEM_POLAR_SURFACE_AREA>
96.30000000000001

> <JCHEM_REFRACTIVITY>
90.1142

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.08e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254892
     RDKit          3D
Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5alpha,6alpha)-, 3-(...
 44 48  0  0  0  0  0  0  0  0999 V2000
   -3.2384   -2.3945   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901   -1.7302   -0.0579 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293   -1.1449   -1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978   -0.6864   -1.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0889    0.0605    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901    1.3928   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894    1.6107    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924    2.9230    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754    3.8955   -0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    3.5391   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    4.4506   -1.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4956    2.2237   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847    1.4788   -0.5735 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168    0.4307    0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337   -0.7541    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440   -1.0388   -0.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5231   -1.0882   -0.9382 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.9907    0.2914   -1.3742 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0705   -2.1455   -1.8419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9831   -1.3717    0.6642 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822   -1.9137    0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3277   -1.8734    1.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4611   -0.6128    1.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223   -0.7656    1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160    0.5027    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0630   -3.5032   -0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8621   -2.1334    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7760   -2.2344   -1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5852   -1.9637   -2.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062   -0.3288   -1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954   -1.5226   -1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0669    0.0275   -2.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2209    3.1778    0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696    4.9226   -0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9328    4.2368   -1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784    0.9158    1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235   -0.6357    1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3023   -0.5352    1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856   -2.8667    0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567   -2.7593    1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2384   -0.0027    2.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4003   -1.2556    1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4949    0.2973    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0924    0.8838    1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 15 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24  2  1  0
 14  5  1  0
 23  5  1  0
 12  6  1  0
 25  7  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 14 36  1  0
 15 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
 25 44  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      -2.413   1.930   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.331   0.834   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -1.779  -0.717   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.276  -1.693   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.328  -1.265   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.698  -0.137   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.239   1.265   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.724   1.855   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.035   0.896   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.741  -0.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.726  -1.848   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.218  -1.405   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.642   0.096   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.557   1.213   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.314  -2.486   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.861  -3.178   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.321  -2.829   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.218  -3.286   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.387  -2.212   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.763  -0.622   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.564  -4.787   0.000  0.00  0.00           O+0
HETATM   22  S   UNK     0       0.562  -5.837   0.000  0.00  0.00           S+0
HETATM   23  O   UNK     0       1.688  -6.888   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.489  -6.963   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.612  -4.711   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10   17                                             
CONECT    6    5    7   20                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9    5   11                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12                                                            
CONECT   16   11   17                                                       
CONECT   17   16    5   18                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19    6                                                       
CONECT   21   18   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

COMPND    HMDB0254892
HETATM    1  C1  UNL     1      -3.238  -2.394  -0.162  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.990  -1.730  -0.058  1.00  0.00           N  
HETATM    3  C2  UNL     1      -1.529  -1.145  -1.299  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.098  -0.686  -1.176  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.089   0.061   0.073  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.490   1.393  -0.045  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.789   1.611   0.221  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.192   2.923   0.030  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.275   3.896  -0.404  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.057   3.539  -0.644  1.00  0.00           C  
HETATM   11  O1  UNL     1       0.985   4.451  -1.066  1.00  0.00           O  
HETATM   12  C10 UNL     1       0.496   2.224  -0.461  1.00  0.00           C  
HETATM   13  O2  UNL     1       1.685   1.479  -0.574  1.00  0.00           O  
HETATM   14  C11 UNL     1       1.517   0.431   0.387  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.334  -0.754   0.313  1.00  0.00           C  
HETATM   16  O3  UNL     1       2.844  -1.039  -0.953  1.00  0.00           O  
HETATM   17  S1  UNL     1       4.523  -1.088  -0.938  1.00  0.00           S  
HETATM   18  O4  UNL     1       4.991   0.291  -1.374  1.00  0.00           O  
HETATM   19  O5  UNL     1       5.071  -2.145  -1.842  1.00  0.00           O  
HETATM   20  O6  UNL     1       4.983  -1.372   0.664  1.00  0.00           O  
HETATM   21  C13 UNL     1       1.582  -1.914   0.875  1.00  0.00           C  
HETATM   22  C14 UNL     1       0.328  -1.873   1.334  1.00  0.00           C  
HETATM   23  C15 UNL     1      -0.461  -0.613   1.324  1.00  0.00           C  
HETATM   24  C16 UNL     1      -1.922  -0.766   1.032  1.00  0.00           C  
HETATM   25  C17 UNL     1      -2.616   0.503   0.727  1.00  0.00           C  
HETATM   26  H1  UNL     1      -3.063  -3.503  -0.078  1.00  0.00           H  
HETATM   27  H2  UNL     1      -3.862  -2.133   0.733  1.00  0.00           H  
HETATM   28  H3  UNL     1      -3.776  -2.234  -1.104  1.00  0.00           H  
HETATM   29  H4  UNL     1      -1.585  -1.964  -2.064  1.00  0.00           H  
HETATM   30  H5  UNL     1      -2.206  -0.329  -1.600  1.00  0.00           H  
HETATM   31  H6  UNL     1       0.595  -1.523  -1.358  1.00  0.00           H  
HETATM   32  H7  UNL     1       0.067   0.028  -2.028  1.00  0.00           H  
HETATM   33  H8  UNL     1      -3.221   3.178   0.221  1.00  0.00           H  
HETATM   34  H9  UNL     1      -1.570   4.923  -0.560  1.00  0.00           H  
HETATM   35  H10 UNL     1       1.933   4.237  -1.246  1.00  0.00           H  
HETATM   36  H11 UNL     1       1.578   0.916   1.376  1.00  0.00           H  
HETATM   37  H12 UNL     1       3.224  -0.636   1.003  1.00  0.00           H  
HETATM   38  H13 UNL     1       5.302  -0.535   1.096  1.00  0.00           H  
HETATM   39  H14 UNL     1       2.086  -2.867   0.917  1.00  0.00           H  
HETATM   40  H15 UNL     1      -0.157  -2.759   1.730  1.00  0.00           H  
HETATM   41  H16 UNL     1      -0.238  -0.003   2.195  1.00  0.00           H  
HETATM   42  H17 UNL     1      -2.400  -1.256   1.906  1.00  0.00           H  
HETATM   43  H18 UNL     1      -3.495   0.297   0.061  1.00  0.00           H  
HETATM   44  H19 UNL     1      -3.092   0.884   1.679  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   24
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   14   23
CONECT    6    7    7   12
CONECT    7    8   25
CONECT    8    9    9   33
CONECT    9   10   34
CONECT   10   11   12   12
CONECT   11   35
CONECT   12   13
CONECT   13   14
CONECT   14   15   36
CONECT   15   16   21   37
CONECT   16   17
CONECT   17   18   18   19   19
CONECT   17   20
CONECT   20   38
CONECT   21   22   22   39
CONECT   22   23   40
CONECT   23   24   41
CONECT   24   25   42
CONECT   25   43   44
END

HMDB0254892
     RDKit          3D
Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5alpha,6alpha)-, 3-(...
 44 48  0  0  0  0  0  0  0  0999 V2000
   -3.2384   -2.3945   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901   -1.7302   -0.0579 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293   -1.1449   -1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978   -0.6864   -1.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0889    0.0605    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901    1.3928   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894    1.6107    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924    2.9230    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754    3.8955   -0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    3.5391   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    4.4506   -1.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4956    2.2237   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847    1.4788   -0.5735 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168    0.4307    0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337   -0.7541    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440   -1.0388   -0.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5231   -1.0882   -0.9382 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.9907    0.2914   -1.3742 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0705   -2.1455   -1.8419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9831   -1.3717    0.6642 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822   -1.9137    0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3277   -1.8734    1.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4611   -0.6128    1.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223   -0.7656    1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160    0.5027    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0630   -3.5032   -0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8621   -2.1334    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7760   -2.2344   -1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5852   -1.9637   -2.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062   -0.3288   -1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954   -1.5226   -1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0669    0.0275   -2.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2209    3.1778    0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696    4.9226   -0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9328    4.2368   -1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784    0.9158    1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235   -0.6357    1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3023   -0.5352    1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856   -2.8667    0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567   -2.7593    1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2384   -0.0027    2.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4003   -1.2556    1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4949    0.2973    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0924    0.8838    1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 15 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24  2  1  0
 14  5  1  0
 23  5  1  0
 12  6  1  0
 25  7  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 14 36  1  0
 15 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
 25 44  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
{10-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0,.0,.0,]octadeca-7(18),8,10,15-tetraen-14-yl}oxidanesulfonate	Generator
{10-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0,.0,.0,]octadeca-7(18),8,10,15-tetraen-14-yl}oxidanesulphonate	Generator
{10-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0,.0,.0,]octadeca-7(18),8,10,15-tetraen-14-yl}oxidanesulphonic acid	Generator
Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5a,6a)-, 3-(hydrogen sulfate)	Generator
Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5a,6a)-, 3-(hydrogen sulfuric acid)	Generator
Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5a,6a)-, 3-(hydrogen sulphate)	Generator
Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5a,6a)-, 3-(hydrogen sulphuric acid)	Generator
Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5alpha,6alpha)-, 3-(hydrogen sulfuric acid)	Generator
Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5alpha,6alpha)-, 3-(hydrogen sulphate)	Generator
Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5alpha,6alpha)-, 3-(hydrogen sulphuric acid)	Generator
Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5α,6α)-, 3-(hydrogen sulfate)	Generator
Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5α,6α)-, 3-(hydrogen sulfuric acid)	Generator
Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5α,6α)-, 3-(hydrogen sulphate)	Generator
Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5α,6α)-, 3-(hydrogen sulphuric acid)	Generator

Chemical Formula

C₁₇H₁₉NO₆S

Average Molecular Weight

365.4

Monoisotopic Molecular Weight

365.09330851

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CN1CCC23C4OC5=C(O)C=CC(CC1C2C=CC4OS(O)(=O)=O)=C35

InChI Identifier

InChI=1S/C17H19NO6S/c1-18-7-6-17-10-3-5-13(24-25(20,21)22)16(17)23-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19H,6-8H2,1H3,(H,20,21,22)

InChI Key

FSUXDJDFTDDUJZ-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
Tetralin
Coumaran
Alkyl aryl ether
Aralkylamine
Phenol
1-hydroxy-2-unsubstituted benzenoid
Sulfuric acid monoester
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Piperidine
Sulfate-ester
Organic sulfuric acid or derivatives
Tertiary amine
Tertiary aliphatic amine
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Amine
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)

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	-0.34	ALOGPS
logP	-0.23	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	9.08	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	96.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	90.11 m³·mol⁻¹	ChemAxon
Polarizability	35.65 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]-	212.902	30932474
DeepCCS	[M+Na]+	188.564	30932474
AllCCS	[M+H]+	183.5	32859911
AllCCS	[M+H-H2O]+	180.8	32859911
AllCCS	[M+NH4]+	186.1	32859911
AllCCS	[M+Na]+	186.8	32859911
AllCCS	[M-H]-	180.1	32859911
AllCCS	[M+Na-2H]-	179.6	32859911
AllCCS	[M+HCOO]-	179.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5alpha,6alpha)-, 3-(hydrogen sulfate)	CN1CCC23C4OC5=C(O)C=CC(CC1C2C=CC4OS(O)(=O)=O)=C35	5035.4	Standard polar	33892256
Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5alpha,6alpha)-, 3-(hydrogen sulfate)	CN1CCC23C4OC5=C(O)C=CC(CC1C2C=CC4OS(O)(=O)=O)=C35	2696.2	Standard non polar	33892256
Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5alpha,6alpha)-, 3-(hydrogen sulfate)	CN1CCC23C4OC5=C(O)C=CC(CC1C2C=CC4OS(O)(=O)=O)=C35	3057.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5alpha,6alpha)-, 3-(hydrogen sulfate),2TMS,isomer #1	CN1CCC23C4=C5C=CC(O[Si](C)(C)C)=C4OC2C(OS(=O)(=O)O[Si](C)(C)C)C=CC3C1C5	3049.5	Semi standard non polar	33892256
Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5alpha,6alpha)-, 3-(hydrogen sulfate),2TMS,isomer #1	CN1CCC23C4=C5C=CC(O[Si](C)(C)C)=C4OC2C(OS(=O)(=O)O[Si](C)(C)C)C=CC3C1C5	3146.3	Standard non polar	33892256
Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5alpha,6alpha)-, 3-(hydrogen sulfate),2TMS,isomer #1	CN1CCC23C4=C5C=CC(O[Si](C)(C)C)=C4OC2C(OS(=O)(=O)O[Si](C)(C)C)C=CC3C1C5	3793.7	Standard polar	33892256
Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5alpha,6alpha)-, 3-(hydrogen sulfate),2TBDMS,isomer #1	CN1CCC23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4OC2C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=CC3C1C5	3508.6	Semi standard non polar	33892256
Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5alpha,6alpha)-, 3-(hydrogen sulfate),2TBDMS,isomer #1	CN1CCC23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4OC2C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=CC3C1C5	3738.0	Standard non polar	33892256
Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5alpha,6alpha)-, 3-(hydrogen sulfate),2TBDMS,isomer #1	CN1CCC23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4OC2C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=CC3C1C5	3964.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5alpha,6alpha)-, 3-(hydrogen sulfate) GC-MS (Non-derivatized) - 70eV, Positive	splash10-00lr-2297000000-7a3cba74354f2cc260e0	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5alpha,6alpha)-, 3-(hydrogen sulfate) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5alpha,6alpha)-, 3-(hydrogen sulfate) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5alpha,6alpha)-, 3-(hydrogen sulfate) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5alpha,6alpha)-, 3-(hydrogen sulfate) GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5alpha,6alpha)-, 3-(hydrogen sulfate) GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

11606159

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21345768

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 Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5alpha,6alpha)-, 3-(hydrogen sulfate) (HMDB0254892)

MOL for HMDB0254892 (Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5alpha,6alpha)-, 3-(hydrogen sulfate))

3D MOL for HMDB0254892 (Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5alpha,6alpha)-, 3-(hydrogen sulfate))

3D SDF for HMDB0254892 (Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5alpha,6alpha)-, 3-(hydrogen sulfate))

3D-SDF for HMDB0254892 (Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5alpha,6alpha)-, 3-(hydrogen sulfate))

PDB for HMDB0254892 (Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5alpha,6alpha)-, 3-(hydrogen sulfate))

3D PDB for HMDB0254892 (Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5alpha,6alpha)-, 3-(hydrogen sulfate))

SMILES for HMDB0254892 (Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5alpha,6alpha)-, 3-(hydrogen sulfate))

INCHI for HMDB0254892 (Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5alpha,6alpha)-, 3-(hydrogen sulfate))

Structure for HMDB0254892 (Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5alpha,6alpha)-, 3-(hydrogen sulfate))

3D Structure for HMDB0254892 (Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5alpha,6alpha)-, 3-(hydrogen sulfate))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra