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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-30 00:16:43 UTC

Update Date

2021-09-26 22:48:56 UTC

HMDB ID

HMDB0242344

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol

Description

(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol, also known as 3-hydroxybutorphanol, belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. Based on a literature review very few articles have been published on (1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1r,9s,10s)-17-[(3-hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol 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


  Mrv1652308302102262D          

 25 29  0  0  0  0            999 V2000
    2.9366    1.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552    0.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092   -0.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332    0.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8162   -0.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6402   -0.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944    0.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540    1.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5146    1.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663    1.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188    1.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1647    1.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050    0.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5408   -0.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2191    0.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0308    0.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784    0.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3667    1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567    1.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8475    1.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    1.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    0.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281   -0.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747    1.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565    0.8470    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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
  7 23  1  0  0  0  0
 21 24  1  0  0  0  0
  4 25  1  0  0  0  0
M  END

HMDB0242344
     RDKit          3D
(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,...
 54 58  0  0  0  0  0  0  0  0999 V2000
   -4.5888   -3.2298    1.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846   -2.6927    0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7769   -3.3984   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6897   -2.8087   -0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2687   -1.5292   -0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709   -0.8186    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0599   -1.3961    1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064    0.5599    0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5694    1.4989    1.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3221    2.1493    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176    2.9729   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449    2.5675   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476    1.0879   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706    0.6597   -1.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    0.3735   -0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0764   -1.0308   -1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    0.4151    0.2376 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2197   -0.6521    0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383   -0.7898   -0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1097    0.4658   -0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1138   -0.2085    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306   -0.2049   -0.3677 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4508   -1.5284   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934    0.9142    1.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900    0.4546    1.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4879   -3.0520    0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0958   -4.4101   -0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543   -3.4048   -1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6008   -0.8396    1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558    2.3622    1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2965    1.1300    1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9018    1.3857   -0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0831    2.8195    0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5306    4.0503   -0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7440    2.8267   -1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4179    2.8462   -1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008    3.1286    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5315    0.8672   -2.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772    0.8746   -1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4229   -0.9388   -2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7367   -1.7602   -1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7278   -1.6374    0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8084   -0.4450    1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9313   -1.0411   -1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6589    1.3582   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5857    0.6127   -1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0825    0.1294    1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8619    0.6458   -0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2573   -2.0647    0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9511   -2.1726   -0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264    2.0252    1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881    0.4961    2.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031    0.9938    2.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -0.6173    2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  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
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 17 24  1  0
 24 25  1  0
  7  2  1  0
 13  8  1  0
 23 19  1  0
 16  5  1  0
 25  8  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
M  END


  Mrv1652308302102262D          

 25 29  0  0  0  0            999 V2000
    2.9366    1.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552    0.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092   -0.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332    0.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8162   -0.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6402   -0.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944    0.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540    1.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5146    1.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663    1.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188    1.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1647    1.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050    0.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5408   -0.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2191    0.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0308    0.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784    0.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3667    1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567    1.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8475    1.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    1.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    0.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281   -0.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747    1.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565    0.8470    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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
  7 23  1  0  0  0  0
 21 24  1  0  0  0  0
  4 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242344

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CC(CN2CCC34CCCCC3(O)C2CC2=C4C=C(O)C=C2)C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H29NO3/c23-16-4-3-15-11-19-21(25)6-2-1-5-20(21,18(15)12-16)7-8-22(19)13-14-9-17(24)10-14/h3-4,12,14,17,19,23-25H,1-2,5-11,13H2

> <INCHI_KEY>
NCMXKIHJYUFTRL-UHFFFAOYSA-N

> <FORMULA>
C21H29NO3

> <MOLECULAR_WEIGHT>
343.467

> <EXACT_MASS>
343.214743798

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.54428060980911

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
17-[(3-hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene-4,10-diol

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
1.747710290019786

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.719696975840176

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.465578409193977

> <JCHEM_PKA_STRONGEST_BASIC>
9.686779362558077

> <JCHEM_POLAR_SURFACE_AREA>
63.93000000000001

> <JCHEM_REFRACTIVITY>
97.59050000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-[(3-hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene-4,10-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242344
     RDKit          3D
(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,...
 54 58  0  0  0  0  0  0  0  0999 V2000
   -4.5888   -3.2298    1.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846   -2.6927    0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7769   -3.3984   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6897   -2.8087   -0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2687   -1.5292   -0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709   -0.8186    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0599   -1.3961    1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064    0.5599    0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5694    1.4989    1.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3221    2.1493    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176    2.9729   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449    2.5675   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476    1.0879   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706    0.6597   -1.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    0.3735   -0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0764   -1.0308   -1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    0.4151    0.2376 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2197   -0.6521    0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383   -0.7898   -0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1097    0.4658   -0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1138   -0.2085    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306   -0.2049   -0.3677 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4508   -1.5284   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934    0.9142    1.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900    0.4546    1.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4879   -3.0520    0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0958   -4.4101   -0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543   -3.4048   -1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6008   -0.8396    1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558    2.3622    1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2965    1.1300    1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9018    1.3857   -0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0831    2.8195    0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5306    4.0503   -0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7440    2.8267   -1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4179    2.8462   -1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008    3.1286    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5315    0.8672   -2.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772    0.8746   -1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4229   -0.9388   -2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7367   -1.7602   -1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7278   -1.6374    0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8084   -0.4450    1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9313   -1.0411   -1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6589    1.3582   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5857    0.6127   -1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0825    0.1294    1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8619    0.6458   -0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2573   -2.0647    0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9511   -2.1726   -0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264    2.0252    1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881    0.4961    2.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031    0.9938    2.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -0.6173    2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  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
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 17 24  1  0
 24 25  1  0
  7  2  1  0
 13  8  1  0
 23 19  1  0
 16  5  1  0
 25  8  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
M  END

HEADER    PROTEIN                                 30-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-AUG-21         0                                  
HETATM    1  C   UNK     0       5.482   2.331   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.330   0.799   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.937  -0.053   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.675   1.062   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.524  -0.663   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.062  -0.588   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.096   0.553   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.021   2.091   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.827   2.594   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.230   3.229   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.342   3.051   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.307   1.910   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.383   0.372   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.010  -0.287   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.276   0.590   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.791   0.315   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.066   1.830   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.551   2.105   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.332   2.706   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.315   2.926   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.685   2.222   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.760   0.684   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.466  -0.151   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.979   3.056   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.225   1.581   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9   25                                             
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   23                                                  
CONECT    8    7    9   20                                                  
CONECT    9    8    4   10   11                                             
CONECT   10    9    1                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    5   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   15                                                       
CONECT   19   17                                                            
CONECT   20    8   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22    7                                                       
CONECT   24   21                                                            
CONECT   25    4                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

COMPND    HMDB0242711
HETATM    1  O1  UNL     1      -4.436  -3.293   1.362  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.510  -2.683   0.527  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.059  -3.299  -0.621  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.139  -2.669  -1.430  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.637  -1.402  -1.124  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.082  -0.796   0.009  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.006  -1.428   0.825  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.588   0.543   0.418  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.732   1.350   0.917  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.959   2.650   0.218  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.758   3.421  -0.174  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.497   2.589  -0.304  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.924   1.232  -0.749  1.00  0.00           C  
HETATM   14  O2  UNL     1      -1.901   1.441  -1.751  1.00  0.00           O  
HETATM   15  C13 UNL     1       0.092   0.337  -1.299  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.662  -0.784  -2.049  1.00  0.00           C  
HETATM   17  N1  UNL     1       0.974  -0.356  -0.412  1.00  0.00           N  
HETATM   18  C15 UNL     1       2.326  -0.027  -0.833  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.402  -0.909  -0.362  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.690  -1.128   1.076  1.00  0.00           C  
HETATM   21  C18 UNL     1       5.204  -1.046   0.725  1.00  0.00           C  
HETATM   22  O3  UNL     1       5.919  -0.407   1.707  1.00  0.00           O  
HETATM   23  C19 UNL     1       4.751  -0.133  -0.410  1.00  0.00           C  
HETATM   24  C20 UNL     1       0.822  -0.019   0.970  1.00  0.00           C  
HETATM   25  C21 UNL     1      -0.538   0.304   1.469  1.00  0.00           C  
HETATM   26  H1  UNL     1      -4.752  -2.825   2.187  1.00  0.00           H  
HETATM   27  H2  UNL     1      -3.453  -4.282  -0.854  1.00  0.00           H  
HETATM   28  H3  UNL     1      -1.805  -3.194  -2.316  1.00  0.00           H  
HETATM   29  H4  UNL     1      -3.373  -0.971   1.750  1.00  0.00           H  
HETATM   30  H5  UNL     1      -3.714   0.795   0.804  1.00  0.00           H  
HETATM   31  H6  UNL     1      -2.623   1.503   2.019  1.00  0.00           H  
HETATM   32  H7  UNL     1      -3.654   2.527  -0.668  1.00  0.00           H  
HETATM   33  H8  UNL     1      -3.559   3.291   0.934  1.00  0.00           H  
HETATM   34  H9  UNL     1      -1.958   3.939  -1.159  1.00  0.00           H  
HETATM   35  H10 UNL     1      -1.537   4.270   0.534  1.00  0.00           H  
HETATM   36  H11 UNL     1       0.192   3.065  -1.022  1.00  0.00           H  
HETATM   37  H12 UNL     1      -0.022   2.623   0.693  1.00  0.00           H  
HETATM   38  H13 UNL     1      -1.421   1.993  -2.440  1.00  0.00           H  
HETATM   39  H14 UNL     1       0.646   0.859  -2.110  1.00  0.00           H  
HETATM   40  H15 UNL     1      -1.166  -0.391  -2.927  1.00  0.00           H  
HETATM   41  H16 UNL     1       0.075  -1.603  -2.292  1.00  0.00           H  
HETATM   42  H17 UNL     1       2.380   0.034  -1.948  1.00  0.00           H  
HETATM   43  H18 UNL     1       2.565   1.027  -0.493  1.00  0.00           H  
HETATM   44  H19 UNL     1       3.492  -1.867  -0.937  1.00  0.00           H  
HETATM   45  H20 UNL     1       3.460  -0.366   1.813  1.00  0.00           H  
HETATM   46  H21 UNL     1       3.511  -2.182   1.432  1.00  0.00           H  
HETATM   47  H22 UNL     1       5.598  -1.978   0.309  1.00  0.00           H  
HETATM   48  H23 UNL     1       6.256  -1.066   2.389  1.00  0.00           H  
HETATM   49  H24 UNL     1       5.261  -0.259  -1.360  1.00  0.00           H  
HETATM   50  H25 UNL     1       4.602   0.909  -0.066  1.00  0.00           H  
HETATM   51  H26 UNL     1       1.171  -0.898   1.552  1.00  0.00           H  
HETATM   52  H27 UNL     1       1.519   0.806   1.218  1.00  0.00           H  
HETATM   53  H28 UNL     1      -0.945  -0.474   2.147  1.00  0.00           H  
HETATM   54  H29 UNL     1      -0.494   1.228   2.105  1.00  0.00           H  
CONECT    1    2   26
CONECT    2    3    3    7
CONECT    3    4   27
CONECT    4    5    5   28
CONECT    5    6   16
CONECT    6    7    7    8
CONECT    7   29
CONECT    8    9   13   25
CONECT    9   10   30   31
CONECT   10   11   32   33
CONECT   11   12   34   35
CONECT   12   13   36   37
CONECT   13   14   15
CONECT   14   38
CONECT   15   16   17   39
CONECT   16   40   41
CONECT   17   18   24
CONECT   18   19   42   43
CONECT   19   20   23   44
CONECT   20   21   45   46
CONECT   21   22   23   47
CONECT   22   48
CONECT   23   49   50
CONECT   24   25   51   52
CONECT   25   53   54
END

HMDB0242344
     RDKit          3D
(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,...
 54 58  0  0  0  0  0  0  0  0999 V2000
   -4.5888   -3.2298    1.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846   -2.6927    0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7769   -3.3984   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6897   -2.8087   -0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2687   -1.5292   -0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709   -0.8186    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0599   -1.3961    1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064    0.5599    0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5694    1.4989    1.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3221    2.1493    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176    2.9729   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449    2.5675   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476    1.0879   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706    0.6597   -1.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    0.3735   -0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0764   -1.0308   -1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    0.4151    0.2376 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2197   -0.6521    0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383   -0.7898   -0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1097    0.4658   -0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1138   -0.2085    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306   -0.2049   -0.3677 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4508   -1.5284   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934    0.9142    1.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900    0.4546    1.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4879   -3.0520    0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0958   -4.4101   -0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543   -3.4048   -1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6008   -0.8396    1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558    2.3622    1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2965    1.1300    1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9018    1.3857   -0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0831    2.8195    0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5306    4.0503   -0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7440    2.8267   -1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4179    2.8462   -1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008    3.1286    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5315    0.8672   -2.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772    0.8746   -1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4229   -0.9388   -2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7367   -1.7602   -1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7278   -1.6374    0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8084   -0.4450    1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9313   -1.0411   -1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6589    1.3582   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5857    0.6127   -1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0825    0.1294    1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8619    0.6458   -0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2573   -2.0647    0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9511   -2.1726   -0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264    2.0252    1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881    0.4961    2.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031    0.9938    2.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -0.6173    2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  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
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 17 24  1  0
 24 25  1  0
  7  2  1  0
 13  8  1  0
 23 19  1  0
 16  5  1  0
 25  8  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Hydroxybutorphanol, (cis)-isomer	HMDB
3-Hydroxybutorphanol	HMDB

Chemical Formula

C₂₁H₂₉NO₃

Average Molecular Weight

343.467

Monoisotopic Molecular Weight

343.214743798

IUPAC Name

17-[(3-hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene-4,10-diol

Traditional Name

17-[(3-hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene-4,10-diol

CAS Registry Number

Not Available

SMILES

OC1CC(CN2CCC34CCCCC3(O)C2CC2=C4C=C(O)C=C2)C1

InChI Identifier

InChI=1S/C21H29NO3/c23-16-4-3-15-11-19-21(25)6-2-1-5-20(21,18(15)12-16)7-8-22(19)13-14-9-17(24)10-14/h3-4,12,14,17,19,23-25H,1-2,5-11,13H2

InChI Key

NCMXKIHJYUFTRL-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
Benzazocine
Tetralin
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Piperidine
Cyclic alcohol
Tertiary alcohol
1,2-aminoalcohol
Cyclobutanol
Secondary alcohol
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Alcohol
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	2.69	ALOGPS
logP	1.75	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	10.47	ChemAxon
pKa (Strongest Basic)	9.69	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	63.93 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	97.59 m³·mol⁻¹	ChemAxon
Polarizability	38.54 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]-	217.574	30932474
DeepCCS	[M+Na]+	192.961	30932474
AllCCS	[M+H]+	184.8	32859911
AllCCS	[M+H-H2O]+	182.3	32859911
AllCCS	[M+NH4]+	187.1	32859911
AllCCS	[M+Na]+	187.8	32859911
AllCCS	[M-H]-	182.3	32859911
AllCCS	[M+Na-2H]-	182.3	32859911
AllCCS	[M+HCOO]-	182.4	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,1TMS,isomer #1	C[Si](C)(C)OC1CC(CN2CCC34CCCCC3(O)C2CC2=CC=C(O)C=C24)C1	3109.8	Semi standard non polar	33892256
(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,1TMS,isomer #1	C[Si](C)(C)OC1CC(CN2CCC34CCCCC3(O)C2CC2=CC=C(O)C=C24)C1	3109.5	Standard non polar	33892256
(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,1TMS,isomer #1	C[Si](C)(C)OC1CC(CN2CCC34CCCCC3(O)C2CC2=CC=C(O)C=C24)C1	3740.2	Standard polar	33892256
(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,1TMS,isomer #2	C[Si](C)(C)OC12CCCCC13CCN(CC1CC(O)C1)C2CC1=CC=C(O)C=C13	3103.9	Semi standard non polar	33892256
(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,1TMS,isomer #2	C[Si](C)(C)OC12CCCCC13CCN(CC1CC(O)C1)C2CC1=CC=C(O)C=C13	3073.1	Standard non polar	33892256
(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,1TMS,isomer #2	C[Si](C)(C)OC12CCCCC13CCN(CC1CC(O)C1)C2CC1=CC=C(O)C=C13	3730.4	Standard polar	33892256
(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C2CC3N(CC4CC(O)C4)CCC4(CCCCC34O)C2=C1	3090.0	Semi standard non polar	33892256
(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C2CC3N(CC4CC(O)C4)CCC4(CCCCC34O)C2=C1	3070.9	Standard non polar	33892256
(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C2CC3N(CC4CC(O)C4)CCC4(CCCCC34O)C2=C1	3743.1	Standard polar	33892256
(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,2TMS,isomer #1	C[Si](C)(C)OC1CC(CN2CCC34CCCCC3(O[Si](C)(C)C)C2CC2=CC=C(O)C=C24)C1	2961.3	Semi standard non polar	33892256
(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,2TMS,isomer #1	C[Si](C)(C)OC1CC(CN2CCC34CCCCC3(O[Si](C)(C)C)C2CC2=CC=C(O)C=C24)C1	3147.1	Standard non polar	33892256
(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,2TMS,isomer #1	C[Si](C)(C)OC1CC(CN2CCC34CCCCC3(O[Si](C)(C)C)C2CC2=CC=C(O)C=C24)C1	3634.3	Standard polar	33892256
(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C2CC3N(CC4CC(O[Si](C)(C)C)C4)CCC4(CCCCC34O)C2=C1	2999.1	Semi standard non polar	33892256
(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C2CC3N(CC4CC(O[Si](C)(C)C)C4)CCC4(CCCCC34O)C2=C1	3136.4	Standard non polar	33892256
(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C2CC3N(CC4CC(O[Si](C)(C)C)C4)CCC4(CCCCC34O)C2=C1	3660.9	Standard polar	33892256
(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C2CC3N(CC4CC(O)C4)CCC4(CCCCC34O[Si](C)(C)C)C2=C1	2991.3	Semi standard non polar	33892256
(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C2CC3N(CC4CC(O)C4)CCC4(CCCCC34O[Si](C)(C)C)C2=C1	3117.6	Standard non polar	33892256
(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C2CC3N(CC4CC(O)C4)CCC4(CCCCC34O[Si](C)(C)C)C2=C1	3640.3	Standard polar	33892256
(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C2CC3N(CC4CC(O[Si](C)(C)C)C4)CCC4(CCCCC34O[Si](C)(C)C)C2=C1	2924.8	Semi standard non polar	33892256
(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C2CC3N(CC4CC(O[Si](C)(C)C)C4)CCC4(CCCCC34O[Si](C)(C)C)C2=C1	3176.7	Standard non polar	33892256
(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C2CC3N(CC4CC(O[Si](C)(C)C)C4)CCC4(CCCCC34O[Si](C)(C)C)C2=C1	3456.5	Standard polar	33892256
(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(CN2CCC34CCCCC3(O)C2CC2=CC=C(O)C=C24)C1	3348.8	Semi standard non polar	33892256
(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(CN2CCC34CCCCC3(O)C2CC2=CC=C(O)C=C24)C1	3375.0	Standard non polar	33892256
(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(CN2CCC34CCCCC3(O)C2CC2=CC=C(O)C=C24)C1	3889.9	Standard polar	33892256
(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC12CCCCC13CCN(CC1CC(O)C1)C2CC1=CC=C(O)C=C13	3342.1	Semi standard non polar	33892256
(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC12CCCCC13CCN(CC1CC(O)C1)C2CC1=CC=C(O)C=C13	3352.0	Standard non polar	33892256
(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC12CCCCC13CCN(CC1CC(O)C1)C2CC1=CC=C(O)C=C13	3855.3	Standard polar	33892256
(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C2CC3N(CC4CC(O)C4)CCC4(CCCCC34O)C2=C1	3340.5	Semi standard non polar	33892256
(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C2CC3N(CC4CC(O)C4)CCC4(CCCCC34O)C2=C1	3348.9	Standard non polar	33892256
(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C2CC3N(CC4CC(O)C4)CCC4(CCCCC34O)C2=C1	3885.7	Standard polar	33892256
(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(CN2CCC34CCCCC3(O[Si](C)(C)C(C)(C)C)C2CC2=CC=C(O)C=C24)C1	3451.7	Semi standard non polar	33892256
(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(CN2CCC34CCCCC3(O[Si](C)(C)C(C)(C)C)C2CC2=CC=C(O)C=C24)C1	3656.3	Standard non polar	33892256
(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(CN2CCC34CCCCC3(O[Si](C)(C)C(C)(C)C)C2CC2=CC=C(O)C=C24)C1	3808.1	Standard polar	33892256
(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2CC3N(CC4CC(O[Si](C)(C)C(C)(C)C)C4)CCC4(CCCCC34O)C2=C1	3470.0	Semi standard non polar	33892256
(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2CC3N(CC4CC(O[Si](C)(C)C(C)(C)C)C4)CCC4(CCCCC34O)C2=C1	3643.3	Standard non polar	33892256
(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2CC3N(CC4CC(O[Si](C)(C)C(C)(C)C)C4)CCC4(CCCCC34O)C2=C1	3858.3	Standard polar	33892256
(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C2CC3N(CC4CC(O)C4)CCC4(CCCCC34O[Si](C)(C)C(C)(C)C)C2=C1	3477.6	Semi standard non polar	33892256
(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C2CC3N(CC4CC(O)C4)CCC4(CCCCC34O[Si](C)(C)C(C)(C)C)C2=C1	3626.9	Standard non polar	33892256
(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C2CC3N(CC4CC(O)C4)CCC4(CCCCC34O[Si](C)(C)C(C)(C)C)C2=C1	3811.2	Standard polar	33892256
(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2CC3N(CC4CC(O[Si](C)(C)C(C)(C)C)C4)CCC4(CCCCC34O[Si](C)(C)C(C)(C)C)C2=C1	3617.6	Semi standard non polar	33892256
(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2CC3N(CC4CC(O[Si](C)(C)C(C)(C)C)C4)CCC4(CCCCC34O[Si](C)(C)C(C)(C)C)C2=C1	3866.7	Standard non polar	33892256
(1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2CC3N(CC4CC(O[Si](C)(C)C(C)(C)C)C4)CCC4(CCCCC34O[Si](C)(C)C(C)(C)C)C2=C1	3673.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00mo-7098000000-d031189b8d42de26b246	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - (1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol 50V, Positive-QTOF	splash10-0a4i-1900000000-3fad24f2b6aec13615ca	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol 50V, Positive-QTOF	splash10-0a4i-1900000000-d9fdda4a8b6f0e1909ec	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol 40V, Positive-QTOF	splash10-054t-2911000000-dc31d33fe8fd40e75f69	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol 30V, Positive-QTOF	splash10-004i-0219000000-44531c8d364548ae8915	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol 30V, Positive-QTOF	splash10-004i-0219000000-2554538c21a789792c23	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol 40V, Positive-QTOF	splash10-054t-2911000000-2bf6498101c0d1b3cb36	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol 20V, Positive-QTOF	splash10-002f-0009000000-d57357dbd9f9baa7b4d8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol 10V, Positive-QTOF	splash10-0006-0009000000-eb95dc9aa795945344f3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol 40V, Positive-QTOF	splash10-054t-2911000000-c3e5b9930094ec078245	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol 50V, Positive-QTOF	splash10-0a4i-1900000000-ec2bf835c3bf9ffb0a67	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol 10V, Positive-QTOF	splash10-0006-0009000000-6678e1447c3df5eebb37	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol 20V, Positive-QTOF	splash10-002f-0009000000-aaf6ec4048cd046eca2f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol 40V, Positive-QTOF	splash10-0fi4-2097000000-f66baec146d23a68ede9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol 10V, Negative-QTOF	splash10-0006-0009000000-6a777b3dd041dcbc6be5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol 20V, Negative-QTOF	splash10-0006-0009000000-23d5549f3dcb4ef737e5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol 40V, Negative-QTOF	splash10-0596-1109000000-663dfe275ddaa0fda96c	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

2324730

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3064246

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 (1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol (HMDB0242344)

MOL for HMDB0242344 ((1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol)

3D MOL for HMDB0242344 ((1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol)

3D SDF for HMDB0242344 ((1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol)

3D-SDF for HMDB0242344 ((1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol)

PDB for HMDB0242344 ((1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol)

3D PDB for HMDB0242344 ((1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol)

SMILES for HMDB0242344 ((1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol)

INCHI for HMDB0242344 ((1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol)

Structure for HMDB0242344 ((1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol)

3D Structure for HMDB0242344 ((1R,9S,10S)-17-[(3-Hydroxycyclobutyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra