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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:37:05 UTC

Update Date

2021-09-26 22:59:47 UTC

HMDB ID

HMDB0249128

Secondary Accession Numbers

None

Metabolite Identification

Common Name

beta-Funaltrexamine

Description

beta-Funaltrexamine belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. Based on a literature review a significant number of articles have been published on beta-Funaltrexamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Beta-funaltrexamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically beta-Funaltrexamine 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

  Mrv1652309112105372D          

 33 38  0  0  0  0            999 V2000
   -1.0878    0.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5361    0.2028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984   -0.7528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397   -1.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950   -1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0567   -2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1986   -3.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638   -2.4218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191   -1.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5602   -1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730   -0.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469   -0.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371    0.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    0.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543   -0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315   -0.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596   -0.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449   -1.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104   -1.9798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221   -1.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707   -1.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6908   -0.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3791   -0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4882   -2.3919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3145   -0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721    0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935    1.2248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313    2.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958    2.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824    2.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1085    3.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4241    0.5595    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  2  0  0  0  0
  5  3  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 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
 16 24  1  0  0  0  0
 22 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 14 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END

HMDB0249128
     RDKit          3D
beta-Funaltrexamine
 63 68  0  0  0  0  0  0  0  0999 V2000
    8.6857   -1.1787    0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4512   -0.6297    0.2934 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498   -1.3044    0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2778   -2.4584    0.9359 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0315   -0.6286    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0433    0.5722   -0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8816    1.3098   -0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208    2.4735   -1.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712    0.7693   -0.8583 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933    1.4909   -1.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7408    0.9026   -2.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625    0.6914   -2.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9646   -0.0732   -1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147   -1.0949   -1.1452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508   -0.7491   -0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357   -1.6700    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444   -1.2222    1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936   -1.9960    2.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064   -1.5513    3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2346   -0.3396    2.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052    0.0825    3.5121 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912    0.4544    1.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690   -0.0712    1.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6702    0.8714   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336    1.6763    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542    0.9743    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3120    0.1733   -0.6152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4472    0.2008   -1.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7156   -0.3347   -0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9219   -0.2619   -1.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8780    0.6077   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973    1.7904   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448    1.6696    1.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6194   -2.2208    0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3661   -1.1468   -0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2063   -0.5374    1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1145   -1.2066    0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    1.0550   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -0.1881   -0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940    2.4904   -1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861   -0.1011   -2.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093    1.4780   -3.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0763    0.2049   -3.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555    1.7050   -2.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050   -1.8664   -1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5462   -1.3675   -1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8161   -2.6737   -0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9707   -1.7892    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667   -2.9369    2.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456   -2.1780    3.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6658   -0.4539    4.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100    2.6640   -0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935    1.9697    1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9421    1.7855    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2431    0.4432    1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2600   -0.3075   -2.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6778    1.2675   -1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6455   -1.2819   -0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6580   -1.0912   -1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7982    0.2148   -2.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5653    1.6856   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4331    0.3667    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579    2.8699   -0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
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 17 18  2  0
 18 19  1  0
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 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 24 32  1  0
 32 33  1  0
 32 10  1  0
 24 13  1  0
 31 29  1  0
 27 15  1  0
 23 17  1  0
 33 22  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 37  1  0
  6 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 14 45  1  0
 15 46  1  0
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 16 48  1  0
 18 49  1  0
 19 50  1  0
 21 51  1  0
 25 52  1  0
 25 53  1  0
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 26 55  1  0
 28 56  1  0
 28 57  1  0
 29 58  1  0
 30 59  1  0
 30 60  1  0
 31 61  1  0
 31 62  1  0
 32 63  1  0
M  END

  Mrv1652309112105372D          

 33 38  0  0  0  0            999 V2000
   -1.0878    0.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5361    0.2028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984   -0.7528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397   -1.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950   -1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0567   -2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1986   -3.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638   -2.4218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191   -1.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5602   -1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730   -0.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469   -0.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371    0.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    0.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543   -0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315   -0.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596   -0.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449   -1.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104   -1.9798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221   -1.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707   -1.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6908   -0.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3791   -0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4882   -2.3919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3145   -0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721    0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935    1.2248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313    2.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958    2.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824    2.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1085    3.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4241    0.5595    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  2  0  0  0  0
  5  3  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 16 24  1  0  0  0  0
 22 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 13 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249128

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C=CC(=O)NC1CCC2(O)C3CC4=C5C(OC1C25CCN3CC1CC1)=C(O)C=C4

> <INCHI_IDENTIFIER>
InChI=1S/C25H30N2O6/c1-32-20(30)7-6-19(29)26-16-8-9-25(31)18-12-15-4-5-17(28)22-21(15)24(25,23(16)33-22)10-11-27(18)13-14-2-3-14/h4-7,14,16,18,23,28,31H,2-3,8-13H2,1H3,(H,26,29)

> <INCHI_KEY>
PQKHESYTSKMWFP-UHFFFAOYSA-N

> <FORMULA>
C25H30N2O6

> <MOLECULAR_WEIGHT>
454.523

> <EXACT_MASS>
454.210386694

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
48.35999280679546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 3-{[4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-14-yl]carbamoyl}prop-2-enoate

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.0769770521362152

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.60781662434254

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.292848452470817

> <JCHEM_PKA_STRONGEST_BASIC>
9.505247491535092

> <JCHEM_POLAR_SURFACE_AREA>
108.33000000000001

> <JCHEM_REFRACTIVITY>
120.23259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-{[4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-14-yl]carbamoyl}prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249128
     RDKit          3D
beta-Funaltrexamine
 63 68  0  0  0  0  0  0  0  0999 V2000
    8.6857   -1.1787    0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4512   -0.6297    0.2934 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498   -1.3044    0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2778   -2.4584    0.9359 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0315   -0.6286    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0433    0.5722   -0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8816    1.3098   -0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208    2.4735   -1.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712    0.7693   -0.8583 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933    1.4909   -1.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7408    0.9026   -2.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625    0.6914   -2.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9646   -0.0732   -1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147   -1.0949   -1.1452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508   -0.7491   -0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357   -1.6700    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444   -1.2222    1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936   -1.9960    2.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064   -1.5513    3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2346   -0.3396    2.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052    0.0825    3.5121 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912    0.4544    1.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690   -0.0712    1.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6702    0.8714   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336    1.6763    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542    0.9743    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3120    0.1733   -0.6152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4472    0.2008   -1.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7156   -0.3347   -0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9219   -0.2619   -1.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8780    0.6077   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973    1.7904   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448    1.6696    1.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6194   -2.2208    0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3661   -1.1468   -0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2063   -0.5374    1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1145   -1.2066    0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    1.0550   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -0.1881   -0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940    2.4904   -1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861   -0.1011   -2.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093    1.4780   -3.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0763    0.2049   -3.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555    1.7050   -2.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050   -1.8664   -1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5462   -1.3675   -1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8161   -2.6737   -0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9707   -1.7892    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667   -2.9369    2.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456   -2.1780    3.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6658   -0.4539    4.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100    2.6640   -0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935    1.9697    1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9421    1.7855    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2431    0.4432    1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2600   -0.3075   -2.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6778    1.2675   -1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6455   -1.2819   -0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6580   -1.0912   -1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7982    0.2148   -2.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5653    1.6856   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4331    0.3667    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579    2.8699   -0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 24 32  1  0
 32 33  1  0
 32 10  1  0
 24 13  1  0
 31 29  1  0
 27 15  1  0
 23 17  1  0
 33 22  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 37  1  0
  6 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 18 49  1  0
 19 50  1  0
 21 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 28 56  1  0
 28 57  1  0
 29 58  1  0
 30 59  1  0
 30 60  1  0
 31 61  1  0
 31 62  1  0
 32 63  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      -2.031   1.524   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.001   0.379   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.477  -1.086   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.984  -1.405   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.447  -2.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.924  -3.695   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.106  -4.840   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.371  -6.305   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       1.612  -4.521   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.089  -3.056   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.046  -1.936   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.630  -0.552   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.448  -0.278   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.549   1.188   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.077   1.168   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.635  -0.229   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.659  -1.435   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.031  -1.204   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.631  -2.757   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.873  -3.696   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.201  -2.868   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.785  -3.043   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.756  -1.819   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.174  -0.390   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.378  -4.465   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.454  -0.087   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.188   1.570   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       3.534   2.286   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       3.792   3.805   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.605   4.787   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.087   5.044   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.069   6.230   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.658   1.044   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18   33                                             
CONECT   14   13   15   28                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   13   19   26                                             
CONECT   19   18   10   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   17   22                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   16                                                       
CONECT   25   22                                                            
CONECT   26   18   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   14   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30   32                                                       
CONECT   32   31   30                                                       
CONECT   33   13                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   76    0
END

COMPND    HMDB0249128
HETATM    1  C1  UNL     1       8.686  -1.179   0.668  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.451  -0.630   0.293  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.250  -1.304   0.443  1.00  0.00           C  
HETATM    4  O2  UNL     1       6.278  -2.458   0.936  1.00  0.00           O  
HETATM    5  C3  UNL     1       5.032  -0.629   0.016  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.043   0.572  -0.493  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.882   1.310  -0.939  1.00  0.00           C  
HETATM    8  O3  UNL     1       4.021   2.474  -1.419  1.00  0.00           O  
HETATM    9  N1  UNL     1       2.571   0.769  -0.858  1.00  0.00           N  
HETATM   10  C6  UNL     1       1.393   1.491  -1.298  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.741   0.903  -2.521  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.763   0.691  -2.393  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.965  -0.073  -1.161  1.00  0.00           C  
HETATM   14  O4  UNL     1       0.015  -1.095  -1.145  1.00  0.00           O  
HETATM   15  C10 UNL     1      -2.251  -0.749  -0.868  1.00  0.00           C  
HETATM   16  C11 UNL     1      -2.036  -1.670   0.347  1.00  0.00           C  
HETATM   17  C12 UNL     1      -0.944  -1.222   1.236  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.494  -1.996   2.283  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.606  -1.551   3.053  1.00  0.00           C  
HETATM   20  C15 UNL     1       1.235  -0.340   2.757  1.00  0.00           C  
HETATM   21  O5  UNL     1       2.305   0.083   3.512  1.00  0.00           O  
HETATM   22  C16 UNL     1       0.791   0.454   1.702  1.00  0.00           C  
HETATM   23  C17 UNL     1      -0.269  -0.071   1.041  1.00  0.00           C  
HETATM   24  C18 UNL     1      -0.670   0.871  -0.014  1.00  0.00           C  
HETATM   25  C19 UNL     1      -1.834   1.676   0.448  1.00  0.00           C  
HETATM   26  C20 UNL     1      -3.154   0.974   0.525  1.00  0.00           C  
HETATM   27  N2  UNL     1      -3.312   0.173  -0.615  1.00  0.00           N  
HETATM   28  C21 UNL     1      -4.447   0.201  -1.391  1.00  0.00           C  
HETATM   29  C22 UNL     1      -5.716  -0.335  -0.784  1.00  0.00           C  
HETATM   30  C23 UNL     1      -6.922  -0.262  -1.722  1.00  0.00           C  
HETATM   31  C24 UNL     1      -6.878   0.608  -0.544  1.00  0.00           C  
HETATM   32  C25 UNL     1       0.497   1.790  -0.182  1.00  0.00           C  
HETATM   33  O6  UNL     1       1.145   1.670   1.108  1.00  0.00           O  
HETATM   34  H1  UNL     1       8.619  -2.221   0.992  1.00  0.00           H  
HETATM   35  H2  UNL     1       9.366  -1.147  -0.221  1.00  0.00           H  
HETATM   36  H3  UNL     1       9.206  -0.537   1.438  1.00  0.00           H  
HETATM   37  H4  UNL     1       4.114  -1.207   0.157  1.00  0.00           H  
HETATM   38  H5  UNL     1       6.024   1.055  -0.587  1.00  0.00           H  
HETATM   39  H6  UNL     1       2.486  -0.188  -0.460  1.00  0.00           H  
HETATM   40  H7  UNL     1       1.794   2.490  -1.666  1.00  0.00           H  
HETATM   41  H8  UNL     1       1.186  -0.101  -2.682  1.00  0.00           H  
HETATM   42  H9  UNL     1       0.909   1.478  -3.451  1.00  0.00           H  
HETATM   43  H10 UNL     1      -1.076   0.205  -3.329  1.00  0.00           H  
HETATM   44  H11 UNL     1      -1.255   1.705  -2.383  1.00  0.00           H  
HETATM   45  H12 UNL     1      -0.405  -1.866  -1.612  1.00  0.00           H  
HETATM   46  H13 UNL     1      -2.546  -1.368  -1.729  1.00  0.00           H  
HETATM   47  H14 UNL     1      -1.816  -2.674  -0.085  1.00  0.00           H  
HETATM   48  H15 UNL     1      -2.971  -1.789   0.920  1.00  0.00           H  
HETATM   49  H16 UNL     1      -0.967  -2.937   2.526  1.00  0.00           H  
HETATM   50  H17 UNL     1       0.946  -2.178   3.876  1.00  0.00           H  
HETATM   51  H18 UNL     1       2.666  -0.454   4.286  1.00  0.00           H  
HETATM   52  H19 UNL     1      -1.910   2.664  -0.072  1.00  0.00           H  
HETATM   53  H20 UNL     1      -1.593   1.970   1.519  1.00  0.00           H  
HETATM   54  H21 UNL     1      -3.942   1.786   0.496  1.00  0.00           H  
HETATM   55  H22 UNL     1      -3.243   0.443   1.495  1.00  0.00           H  
HETATM   56  H23 UNL     1      -4.260  -0.308  -2.374  1.00  0.00           H  
HETATM   57  H24 UNL     1      -4.678   1.268  -1.688  1.00  0.00           H  
HETATM   58  H25 UNL     1      -5.646  -1.282  -0.250  1.00  0.00           H  
HETATM   59  H26 UNL     1      -7.658  -1.091  -1.708  1.00  0.00           H  
HETATM   60  H27 UNL     1      -6.798   0.215  -2.704  1.00  0.00           H  
HETATM   61  H28 UNL     1      -6.565   1.686  -0.618  1.00  0.00           H  
HETATM   62  H29 UNL     1      -7.433   0.367   0.393  1.00  0.00           H  
HETATM   63  H30 UNL     1       0.158   2.870  -0.183  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   37
CONECT    6    7   38
CONECT    7    8    8    9
CONECT    9   10   39
CONECT   10   11   32   40
CONECT   11   12   41   42
CONECT   12   13   43   44
CONECT   13   14   15   24
CONECT   14   45
CONECT   15   16   27   46
CONECT   16   17   47   48
CONECT   17   18   18   23
CONECT   18   19   49
CONECT   19   20   20   50
CONECT   20   21   22
CONECT   21   51
CONECT   22   23   23   33
CONECT   23   24
CONECT   24   25   32
CONECT   25   26   52   53
CONECT   26   27   54   55
CONECT   27   28
CONECT   28   29   56   57
CONECT   29   30   31   58
CONECT   30   31   59   60
CONECT   31   61   62
CONECT   32   33   63
END

HMDB0249128
     RDKit          3D
beta-Funaltrexamine
 63 68  0  0  0  0  0  0  0  0999 V2000
    8.6857   -1.1787    0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4512   -0.6297    0.2934 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498   -1.3044    0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2778   -2.4584    0.9359 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0315   -0.6286    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0433    0.5722   -0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8816    1.3098   -0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208    2.4735   -1.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712    0.7693   -0.8583 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933    1.4909   -1.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7408    0.9026   -2.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625    0.6914   -2.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9646   -0.0732   -1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147   -1.0949   -1.1452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508   -0.7491   -0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357   -1.6700    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444   -1.2222    1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936   -1.9960    2.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064   -1.5513    3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2346   -0.3396    2.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052    0.0825    3.5121 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912    0.4544    1.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690   -0.0712    1.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6702    0.8714   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336    1.6763    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542    0.9743    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3120    0.1733   -0.6152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4472    0.2008   -1.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7156   -0.3347   -0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9219   -0.2619   -1.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8780    0.6077   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973    1.7904   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448    1.6696    1.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6194   -2.2208    0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3661   -1.1468   -0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2063   -0.5374    1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1145   -1.2066    0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    1.0550   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -0.1881   -0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940    2.4904   -1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861   -0.1011   -2.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093    1.4780   -3.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0763    0.2049   -3.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555    1.7050   -2.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050   -1.8664   -1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5462   -1.3675   -1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8161   -2.6737   -0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9707   -1.7892    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667   -2.9369    2.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456   -2.1780    3.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6658   -0.4539    4.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100    2.6640   -0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935    1.9697    1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9421    1.7855    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2431    0.4432    1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2600   -0.3075   -2.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6778    1.2675   -1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6455   -1.2819   -0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6580   -1.0912   -1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7982    0.2148   -2.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5653    1.6856   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4331    0.3667    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579    2.8699   -0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 24 32  1  0
 32 33  1  0
 32 10  1  0
 24 13  1  0
 31 29  1  0
 27 15  1  0
 23 17  1  0
 33 22  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 37  1  0
  6 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 18 49  1  0
 19 50  1  0
 21 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 28 56  1  0
 28 57  1  0
 29 58  1  0
 30 59  1  0
 30 60  1  0
 31 61  1  0
 31 62  1  0
 32 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
b-Funaltrexamine	Generator
Β-funaltrexamine	Generator
N-[4-(Cyclopropylmethyl)-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.0,.0,.0,]octadeca-7(18),8,10-trien-14-yl]-4-methoxy-4-oxobut-2-enimidate	HMDB

Chemical Formula

C₂₅H₃₀N₂O₆

Average Molecular Weight

454.523

Monoisotopic Molecular Weight

454.210386694

IUPAC Name

methyl 3-{[4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-14-yl]carbamoyl}prop-2-enoate

Traditional Name

methyl 3-{[4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-14-yl]carbamoyl}prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC(=O)C=CC(=O)NC1CCC2(O)C3CC4=C5C(OC1C25CCN3CC1CC1)=C(O)C=C4

InChI Identifier

InChI=1S/C25H30N2O6/c1-32-20(30)7-6-19(29)26-16-8-9-25(31)18-12-15-4-5-17(28)22-21(15)24(25,23(16)33-22)10-11-27(18)13-14-2-3-14/h4-7,14,16,18,23,28,31H,2-3,8-13H2,1H3,(H,26,29)

InChI Key

PQKHESYTSKMWFP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Not Available

Direct Parent

Phenanthrenes and derivatives

Alternative Parents

Substituents

Phenanthrene
Tetralin
Coumaran
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Aralkylamine
N-acyl-amine
Piperidine
Fatty acyl
Cyclic alcohol
Tertiary alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
1,2-aminoalcohol
Amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Organoheterocyclic compound
Azacycle
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Ether
Carbonyl group
Organic oxygen compound
Amine
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organonitrogen compound
Organooxygen 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	2.1	ALOGPS
logP	1.08	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	10.29	ChemAxon
pKa (Strongest Basic)	9.51	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	108.33 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	120.23 m³·mol⁻¹	ChemAxon
Polarizability	48.36 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	236.064	30932474
DeepCCS	[M+Na]+	211.631	30932474
AllCCS	[M+H]+	205.0	32859911
AllCCS	[M+H-H2O]+	203.3	32859911
AllCCS	[M+NH4]+	206.6	32859911
AllCCS	[M+Na]+	207.0	32859911
AllCCS	[M-H]-	197.5	32859911
AllCCS	[M+Na-2H]-	198.1	32859911
AllCCS	[M+HCOO]-	198.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
beta-Funaltrexamine	COC(=O)C=CC(=O)NC1CCC2(O)C3CC4=C5C(OC1C25CCN3CC1CC1)=C(O)C=C4	5475.8	Standard polar	33892256
beta-Funaltrexamine	COC(=O)C=CC(=O)NC1CCC2(O)C3CC4=C5C(OC1C25CCN3CC1CC1)=C(O)C=C4	3688.2	Standard non polar	33892256
beta-Funaltrexamine	COC(=O)C=CC(=O)NC1CCC2(O)C3CC4=C5C(OC1C25CCN3CC1CC1)=C(O)C=C4	4046.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
beta-Funaltrexamine,3TMS,isomer #1	COC(=O)C=CC(=O)N(C1CCC2(O[Si](C)(C)C)C3CC4=CC=C(O[Si](C)(C)C)C5=C4C2(CCN3CC2CC2)C1O5)[Si](C)(C)C	3564.6	Semi standard non polar	33892256
beta-Funaltrexamine,3TMS,isomer #1	COC(=O)C=CC(=O)N(C1CCC2(O[Si](C)(C)C)C3CC4=CC=C(O[Si](C)(C)C)C5=C4C2(CCN3CC2CC2)C1O5)[Si](C)(C)C	3737.6	Standard non polar	33892256
beta-Funaltrexamine,3TMS,isomer #1	COC(=O)C=CC(=O)N(C1CCC2(O[Si](C)(C)C)C3CC4=CC=C(O[Si](C)(C)C)C5=C4C2(CCN3CC2CC2)C1O5)[Si](C)(C)C	4454.7	Standard polar	33892256
beta-Funaltrexamine,3TBDMS,isomer #1	COC(=O)C=CC(=O)N(C1CCC2(O[Si](C)(C)C(C)(C)C)C3CC4=CC=C(O[Si](C)(C)C(C)(C)C)C5=C4C2(CCN3CC2CC2)C1O5)[Si](C)(C)C(C)(C)C	4136.1	Semi standard non polar	33892256
beta-Funaltrexamine,3TBDMS,isomer #1	COC(=O)C=CC(=O)N(C1CCC2(O[Si](C)(C)C(C)(C)C)C3CC4=CC=C(O[Si](C)(C)C(C)(C)C)C5=C4C2(CCN3CC2CC2)C1O5)[Si](C)(C)C(C)(C)C	4312.4	Standard non polar	33892256
beta-Funaltrexamine,3TBDMS,isomer #1	COC(=O)C=CC(=O)N(C1CCC2(O[Si](C)(C)C(C)(C)C)C3CC4=CC=C(O[Si](C)(C)C(C)(C)C)C5=C4C2(CCN3CC2CC2)C1O5)[Si](C)(C)C(C)(C)C	4558.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Funaltrexamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0iml-9606700000-068564c47e1f8f4d2e0b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Funaltrexamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Funaltrexamine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Funaltrexamine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Funaltrexamine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Funaltrexamine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Funaltrexamine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Funaltrexamine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Funaltrexamine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Funaltrexamine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Funaltrexamine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Funaltrexamine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Funaltrexamine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Funaltrexamine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Funaltrexamine 10V, Positive-QTOF	splash10-0ab9-0001900000-109eb79b610a9e4b0725	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Funaltrexamine 20V, Positive-QTOF	splash10-0adl-1009700000-a618bfaad0af8cbe0d5b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Funaltrexamine 40V, Positive-QTOF	splash10-0f6x-3019300000-9e342036121775d902d0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Funaltrexamine 10V, Negative-QTOF	splash10-0uk9-0004900000-1995e5b94ade4a5070cc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Funaltrexamine 20V, Negative-QTOF	splash10-0ff0-0009800000-8df104b3e224803e5019	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Funaltrexamine 40V, Negative-QTOF	splash10-0pb9-9004300000-c9f790357ef54bd333af	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4311056

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Beta-Funaltrexamine

METLIN ID

Not Available

PubChem Compound

5137129

PDB ID

Not Available

ChEBI ID

93793

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 beta-Funaltrexamine (HMDB0249128)

MOL for HMDB0249128 (beta-Funaltrexamine)

3D MOL for HMDB0249128 (beta-Funaltrexamine)

3D SDF for HMDB0249128 (beta-Funaltrexamine)

3D-SDF for HMDB0249128 (beta-Funaltrexamine)

PDB for HMDB0249128 (beta-Funaltrexamine)

3D PDB for HMDB0249128 (beta-Funaltrexamine)

SMILES for HMDB0249128 (beta-Funaltrexamine)

INCHI for HMDB0249128 (beta-Funaltrexamine)

Structure for HMDB0249128 (beta-Funaltrexamine)

3D Structure for HMDB0249128 (beta-Funaltrexamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra