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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:02:35 UTC

Update Date

2021-09-26 23:14:31 UTC

HMDB ID

HMDB0257899

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-[(4R,4Ar,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-11-yl]ethanone

Description

1-[(4R,4Ar,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-11-yl]ethanone 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 1-[(4R,4Ar,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-11-yl]ethanone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-[(4r,4ar,7s,7ar,12bs)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinoline-11-yl]ethanone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-[(4R,4Ar,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-11-yl]ethanone 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


  Mrv1652309112121022D          

 24 28  0  0  0  0            999 V2000
    6.4570   -0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6380   -0.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1424   -0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4538    0.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9334    1.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0851    1.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7946    0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3176   -0.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0183   -1.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -1.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6095   -0.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229    0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0780   -0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9351   -1.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563   -1.6518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938   -2.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078    1.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734    1.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8820    1.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231    0.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -0.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    1.9943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507    1.9648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 12 22  1  0  0  0  0
 20 23  1  0  0  0  0
  6 24  1  0  0  0  0
M  END

HMDB0257899
     RDKit          3D
1-[(4R,4Ar,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,...
 45 49  0  0  0  0  0  0  0  0999 V2000
    4.6230    0.0839   -1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509   -0.4783   -0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686   -1.6211   -1.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255    0.3249   -0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4939    1.5685    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109    2.3441    0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924    3.5820    1.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2145    1.8605    0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    0.6413    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9144   -0.1250   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240   -1.4280   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298   -1.7322   -0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8119   -0.4994   -0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773    0.3290   -1.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120    1.6290   -1.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3114    2.3460   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730    3.5924   -0.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592    1.6246    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015    2.3054    1.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217    0.2726    0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529   -0.5295    1.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2207   -1.9554    1.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037   -2.5456    0.4638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927   -3.9054    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744    0.4511    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3611   -0.6700   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6645    0.9163   -1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4989    1.9584    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7461    3.9197    1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1022   -2.2175   -0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333   -1.4308   -1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259   -2.2840   -1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567   -0.8638   -0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883   -0.0595   -2.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087    2.2472   -2.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4154    2.5730   -0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2719    4.3317   -0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9123    1.5544    1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6109   -0.4217    2.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9332   -0.0301    2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787   -2.5655    2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819   -2.1435    2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -4.1581   -0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004   -4.5516    0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -4.2399    1.3543 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  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 10  4  1  0
 23 12  1  0
 19  8  1  0
 20  9  1  0
 20 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  7 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 21 39  1  0
 21 40  1  0
 22 41  1  0
 22 42  1  0
 24 43  1  0
 24 44  1  0
 24 45  1  0
M  END


  Mrv1652309112121022D          

 24 28  0  0  0  0            999 V2000
    6.4570   -0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6380   -0.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1424   -0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4538    0.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9334    1.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0851    1.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7946    0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3176   -0.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0183   -1.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -1.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6095   -0.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229    0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0780   -0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9351   -1.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563   -1.6518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938   -2.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078    1.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734    1.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8820    1.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231    0.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -0.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    1.9943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507    1.9648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 12 22  1  0  0  0  0
 20 23  1  0  0  0  0
  6 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257899

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCC23C4OC5=C(O)C=C(C(C)=O)C(CC1C2C=CC4O)=C35

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO4/c1-9(21)10-8-15(23)17-16-11(10)7-13-12-3-4-14(22)18(24-17)19(12,16)5-6-20(13)2/h3-4,8,12-14,18,22-23H,5-7H2,1-2H3

> <INCHI_KEY>
DUAISAINBBQDAF-UHFFFAOYSA-N

> <FORMULA>
C19H21NO4

> <MOLECULAR_WEIGHT>
327.38

> <EXACT_MASS>
327.14705816

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
34.767741408393505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{10,14-dihydroxy-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-8-yl}ethan-1-one

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
0.6114602210608185

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.781991297245316

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.686819998545152

> <JCHEM_PKA_STRONGEST_BASIC>
8.09236782965835

> <JCHEM_POLAR_SURFACE_AREA>
70.0

> <JCHEM_REFRACTIVITY>
90.52520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{10,14-dihydroxy-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-8-yl}ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257899
     RDKit          3D
1-[(4R,4Ar,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,...
 45 49  0  0  0  0  0  0  0  0999 V2000
    4.6230    0.0839   -1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509   -0.4783   -0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686   -1.6211   -1.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255    0.3249   -0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4939    1.5685    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109    2.3441    0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924    3.5820    1.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2145    1.8605    0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    0.6413    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9144   -0.1250   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240   -1.4280   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298   -1.7322   -0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8119   -0.4994   -0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773    0.3290   -1.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120    1.6290   -1.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3114    2.3460   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730    3.5924   -0.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592    1.6246    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015    2.3054    1.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217    0.2726    0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529   -0.5295    1.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2207   -1.9554    1.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037   -2.5456    0.4638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927   -3.9054    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744    0.4511    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3611   -0.6700   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6645    0.9163   -1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4989    1.9584    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7461    3.9197    1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1022   -2.2175   -0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333   -1.4308   -1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259   -2.2840   -1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567   -0.8638   -0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883   -0.0595   -2.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087    2.2472   -2.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4154    2.5730   -0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2719    4.3317   -0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9123    1.5544    1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6109   -0.4217    2.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9332   -0.0301    2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787   -2.5655    2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819   -2.1435    2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -4.1581   -0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004   -4.5516    0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -4.2399    1.3543 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  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 10  4  1  0
 23 12  1  0
 19  8  1  0
 20  9  1  0
 20 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  7 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 21 39  1  0
 21 40  1  0
 22 41  1  0
 22 42  1  0
 24 43  1  0
 24 44  1  0
 24 45  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      12.053  -1.453   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.524  -1.639   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.921  -3.056   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       9.599  -0.408   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.180   1.022   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.209   2.246   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.626   2.070   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.083   0.637   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.060  -0.569   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.501  -1.967   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.973  -1.986   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.871  -0.520   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.456   0.408   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.879  -0.710   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.612  -2.366   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       4.958  -3.083   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       5.215  -4.602   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.055   1.959   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.297   2.898   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.513   2.258   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.470   1.137   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.053  -0.246   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.036   3.723   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.801   3.668   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   24                                                  
CONECT    7    6    8   19                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   22                                                  
CONECT   13   12    8   14   18                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16                                                            
CONECT   18   13   19   20                                                  
CONECT   19   18    7                                                       
CONECT   20   18   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   12                                                       
CONECT   23   20                                                            
CONECT   24    6                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   56    0
END

COMPND    HMDB0257899
HETATM    1  C1  UNL     1       4.623   0.084  -1.035  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.251  -0.478  -0.929  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.069  -1.621  -1.397  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.226   0.325  -0.298  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.494   1.569   0.245  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.511   2.344   0.867  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.792   3.582   1.404  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.215   1.861   0.950  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.013   0.641   0.409  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.914  -0.125  -0.196  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.524  -1.428  -0.759  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.930  -1.732  -0.631  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.812  -0.499  -0.602  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.677   0.329  -1.803  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.912   1.629  -1.729  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.311   2.346  -0.503  1.00  0.00           C  
HETATM   17  O3  UNL     1      -1.673   3.592  -0.513  1.00  0.00           O  
HETATM   18  C15 UNL     1      -2.059   1.625   0.754  1.00  0.00           C  
HETATM   19  O4  UNL     1      -1.001   2.305   1.467  1.00  0.00           O  
HETATM   20  C16 UNL     1      -1.422   0.273   0.600  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.553  -0.529   1.870  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.221  -1.955   1.757  1.00  0.00           C  
HETATM   23  N1  UNL     1      -1.304  -2.546   0.464  1.00  0.00           N  
HETATM   24  C19 UNL     1      -0.893  -3.905   0.397  1.00  0.00           C  
HETATM   25  H1  UNL     1       4.874   0.451   0.003  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.361  -0.670  -1.375  1.00  0.00           H  
HETATM   27  H3  UNL     1       4.665   0.916  -1.762  1.00  0.00           H  
HETATM   28  H4  UNL     1       3.499   1.958   0.188  1.00  0.00           H  
HETATM   29  H5  UNL     1       2.746   3.920   1.334  1.00  0.00           H  
HETATM   30  H6  UNL     1       1.102  -2.218  -0.255  1.00  0.00           H  
HETATM   31  H7  UNL     1       0.833  -1.431  -1.847  1.00  0.00           H  
HETATM   32  H8  UNL     1      -1.226  -2.284  -1.570  1.00  0.00           H  
HETATM   33  H9  UNL     1      -2.857  -0.864  -0.526  1.00  0.00           H  
HETATM   34  H10 UNL     1      -1.388  -0.059  -2.785  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.809   2.247  -2.640  1.00  0.00           H  
HETATM   36  H12 UNL     1      -3.415   2.573  -0.564  1.00  0.00           H  
HETATM   37  H13 UNL     1      -2.272   4.332  -0.324  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.912   1.554   1.452  1.00  0.00           H  
HETATM   39  H15 UNL     1      -2.611  -0.422   2.233  1.00  0.00           H  
HETATM   40  H16 UNL     1      -0.933  -0.030   2.646  1.00  0.00           H  
HETATM   41  H17 UNL     1      -1.879  -2.565   2.439  1.00  0.00           H  
HETATM   42  H18 UNL     1      -0.182  -2.143   2.145  1.00  0.00           H  
HETATM   43  H19 UNL     1      -0.238  -4.158  -0.454  1.00  0.00           H  
HETATM   44  H20 UNL     1      -1.800  -4.552   0.310  1.00  0.00           H  
HETATM   45  H21 UNL     1      -0.396  -4.240   1.354  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3    4
CONECT    4    5    5   10
CONECT    5    6   28
CONECT    6    7    8    8
CONECT    7   29
CONECT    8    9   19
CONECT    9   10   10   20
CONECT   10   11
CONECT   11   12   30   31
CONECT   12   13   23   32
CONECT   13   14   20   33
CONECT   14   15   15   34
CONECT   15   16   35
CONECT   16   17   18   36
CONECT   17   37
CONECT   18   19   20   38
CONECT   20   21
CONECT   21   22   39   40
CONECT   22   23   41   42
CONECT   23   24
CONECT   24   43   44   45
END

HMDB0257899
     RDKit          3D
1-[(4R,4Ar,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,...
 45 49  0  0  0  0  0  0  0  0999 V2000
    4.6230    0.0839   -1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509   -0.4783   -0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686   -1.6211   -1.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255    0.3249   -0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4939    1.5685    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109    2.3441    0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924    3.5820    1.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2145    1.8605    0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    0.6413    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9144   -0.1250   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240   -1.4280   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298   -1.7322   -0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8119   -0.4994   -0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773    0.3290   -1.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120    1.6290   -1.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3114    2.3460   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730    3.5924   -0.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592    1.6246    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015    2.3054    1.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217    0.2726    0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529   -0.5295    1.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2207   -1.9554    1.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037   -2.5456    0.4638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927   -3.9054    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744    0.4511    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3611   -0.6700   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6645    0.9163   -1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4989    1.9584    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7461    3.9197    1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1022   -2.2175   -0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333   -1.4308   -1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259   -2.2840   -1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567   -0.8638   -0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883   -0.0595   -2.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087    2.2472   -2.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4154    2.5730   -0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2719    4.3317   -0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9123    1.5544    1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6109   -0.4217    2.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9332   -0.0301    2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787   -2.5655    2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819   -2.1435    2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -4.1581   -0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004   -4.5516    0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -4.2399    1.3543 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  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 10  4  1  0
 23 12  1  0
 19  8  1  0
 20  9  1  0
 20 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  7 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 21 39  1  0
 21 40  1  0
 22 41  1  0
 22 42  1  0
 24 43  1  0
 24 44  1  0
 24 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₂₁NO₄

Average Molecular Weight

327.38

Monoisotopic Molecular Weight

327.14705816

IUPAC Name

1-{10,14-dihydroxy-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-8-yl}ethan-1-one

Traditional Name

1-{10,14-dihydroxy-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-8-yl}ethanone

CAS Registry Number

Not Available

SMILES

CN1CCC23C4OC5=C(O)C=C(C(C)=O)C(CC1C2C=CC4O)=C35

InChI Identifier

InChI=1S/C19H21NO4/c1-9(21)10-8-15(23)17-16-11(10)7-13-12-3-4-14(22)18(24-17)19(12,16)5-6-20(13)2/h3-4,8,12-14,18,22-23H,5-7H2,1-2H3

InChI Key

DUAISAINBBQDAF-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
Acetophenone
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Piperidine
Benzenoid
Ketone
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Azacycle
Oxacycle
Ether
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Alcohol
Organic oxide
Amine
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	1.24	ALOGPS
logP	0.61	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	9.69	ChemAxon
pKa (Strongest Basic)	8.09	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	90.53 m³·mol⁻¹	ChemAxon
Polarizability	34.77 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]-	207.127	30932474
DeepCCS	[M+Na]+	182.354	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	3.08 minutes	32390414
Predicted by Siyang on May 30, 2022	9.9076 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.53 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	996.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	201.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	121.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	54.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	256.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	297.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	582.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	687.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	185.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	849.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	191.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	214.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	440.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	492.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	117.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-[(4R,4Ar,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-11-yl]ethanone	CN1CCC23C4OC5=C(O)C=C(C(C)=O)C(CC1C2C=CC4O)=C35	4052.1	Standard polar	33892256
1-[(4R,4Ar,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-11-yl]ethanone	CN1CCC23C4OC5=C(O)C=C(C(C)=O)C(CC1C2C=CC4O)=C35	2641.9	Standard non polar	33892256
1-[(4R,4Ar,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-11-yl]ethanone	CN1CCC23C4OC5=C(O)C=C(C(C)=O)C(CC1C2C=CC4O)=C35	2855.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[(4R,4Ar,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-11-yl]ethanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-06si-3095000000-b6db697b70c5ca1ba348	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[(4R,4Ar,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-11-yl]ethanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[(4R,4Ar,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-11-yl]ethanone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[(4R,4Ar,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-11-yl]ethanone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[(4R,4Ar,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-11-yl]ethanone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[(4R,4Ar,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-11-yl]ethanone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[(4R,4Ar,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-11-yl]ethanone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[(4R,4Ar,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-11-yl]ethanone GC-MS (TBDMS_2_1) - 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

11610281

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22735111

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 1-[(4R,4Ar,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-11-yl]ethanone (HMDB0257899)

MOL for HMDB0257899 (1-[(4R,4Ar,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-11-yl]ethanone)

3D MOL for HMDB0257899 (1-[(4R,4Ar,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-11-yl]ethanone)

3D SDF for HMDB0257899 (1-[(4R,4Ar,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-11-yl]ethanone)

3D-SDF for HMDB0257899 (1-[(4R,4Ar,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-11-yl]ethanone)

PDB for HMDB0257899 (1-[(4R,4Ar,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-11-yl]ethanone)

3D PDB for HMDB0257899 (1-[(4R,4Ar,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-11-yl]ethanone)

SMILES for HMDB0257899 (1-[(4R,4Ar,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-11-yl]ethanone)

INCHI for HMDB0257899 (1-[(4R,4Ar,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-11-yl]ethanone)

Structure for HMDB0257899 (1-[(4R,4Ar,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-11-yl]ethanone)

3D Structure for HMDB0257899 (1-[(4R,4Ar,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-11-yl]ethanone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra