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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-08-27 18:09:42 UTC

Update Date

2021-09-14 15:18:18 UTC

HMDB ID

HMDB0242156

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid

Description

(2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as dibenzazepines. Dibenzazepines are compounds with two benzene rings connected by an azepine ring. Azepine is an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom. Based on a literature review very few articles have been published on (2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652306031607272D          

 35 38  0  0  1  0            999 V2000
    6.1237   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162    0.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    0.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747   -4.1703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0892   -4.5828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3747   -3.3453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8037   -4.1703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0892   -2.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181   -4.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -1.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892   -2.1078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -0.8703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603   -4.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892   -5.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603   -2.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326   -4.1703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181   -5.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181   -2.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -3.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747   -4.9953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -4.9953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747   -2.5203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892   -3.7578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -2.5203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  2  0  0  0  0
 12 10  1  0  0  0  0
 13  7  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  2  0  0  0  0
 14 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 18 20  1  1  0  0  0
 22 19  1  4  0  0  0
 22 21  2  0  0  0  0
 23 13  1  0  0  0  0
 23 14  1  0  0  0  0
 23 21  1  0  0  0  0
 15 24  1  6  0  0  0
 16 25  1  1  0  0  0
 17 26  1  1  0  0  0
 27 20  2  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30 18  1  0  0  0  0
 30 19  1  0  0  0  0
 15 31  1  1  0  0  0
 16 32  1  6  0  0  0
 17 33  1  6  0  0  0
 18 34  1  1  0  0  0
 35 19  1  0  0  0  0
M  END

HMDB0242156
     RDKit          3D
(2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxa...
 50 53  0  0  0  0  0  0  0  0999 V2000
    3.1098    2.9913   -1.4008 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071    2.4103   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413    2.8528   -0.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    1.2443    0.1790 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8814    0.9770   -0.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496   -0.1485    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994   -0.8571   -1.0285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163   -1.0028   -1.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186   -1.7470   -2.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6247   -0.4837   -0.6060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354   -1.2882    0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7035   -2.5477    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557   -3.4926    1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1421   -3.1828    2.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6810   -1.9169    2.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2188   -0.9603    1.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9116    0.3050    1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8030    1.4056    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9759    1.6349   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074    2.9006   -0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5412    3.3464   -1.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6169    2.5092   -2.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3387    1.2516   -2.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286    0.8300   -0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218   -1.0489    0.9190 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3830   -0.5396    2.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4180   -1.2492    0.1707 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1767   -1.7683   -1.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0819    0.0968    0.0532 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0150    0.2165    1.1037 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7657    2.3662   -0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559    1.5339    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827    0.1487    0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899   -2.4581   -2.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459   -2.7772   -0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7297   -4.4866    1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4861   -3.9395    2.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4445   -1.6432    2.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5994    0.3398    2.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4078    2.2376    1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9405    3.5715   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7450    4.3380   -2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670    2.8263   -3.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6196    0.5780   -2.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848   -2.0081    1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661   -0.0256    2.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902   -1.9787    0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690   -0.9945   -1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6511    0.1708   -0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6437   -0.5379    1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  6 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29  4  1  0
 24 10  1  0
 16 11  1  0
 24 19  1  0
  3 31  1  0
  4 32  1  1
  6 33  1  0
  9 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 25 45  1  1
 26 46  1  0
 27 47  1  1
 28 48  1  0
 29 49  1  6
 30 50  1  0
M  END


  Mrv1652306031607272D          

 35 38  0  0  1  0            999 V2000
    6.1237   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162    0.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    0.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747   -4.1703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0892   -4.5828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3747   -3.3453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8037   -4.1703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0892   -2.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181   -4.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -1.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892   -2.1078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -0.8703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603   -4.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892   -5.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603   -2.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326   -4.1703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181   -5.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181   -2.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -3.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747   -4.9953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -4.9953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747   -2.5203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892   -3.7578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -2.5203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  2  0  0  0  0
 12 10  1  0  0  0  0
 13  7  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  2  0  0  0  0
 14 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 18 20  1  1  0  0  0
 22 19  1  4  0  0  0
 22 21  2  0  0  0  0
 23 13  1  0  0  0  0
 23 14  1  0  0  0  0
 23 21  1  0  0  0  0
 15 24  1  6  0  0  0
 16 25  1  1  0  0  0
 17 26  1  1  0  0  0
 27 20  2  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30 18  1  0  0  0  0
 30 19  1  0  0  0  0
 15 31  1  1  0  0  0
 16 32  1  6  0  0  0
 17 33  1  6  0  0  0
 18 34  1  1  0  0  0
 35 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242156

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C1(O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)N=C(O)N1C2=CC=CC=C2C=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H20N2O7/c24-15-16(25)18(20(27)28)30-19(17(15)26)22-21(29)23-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)23/h1-10,15-19,24-26H,(H,22,29)(H,27,28)/t15-,16-,17+,18-,19?/m0/s1

> <INCHI_KEY>
VKZWFMGCAPKSML-BMMZCLLGSA-N

> <FORMULA>
C21H20N2O7

> <MOLECULAR_WEIGHT>
412.398

> <EXACT_MASS>
412.127050992

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.86551746173083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-[({2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-yl}(hydroxy)methylidene)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
1.8731563009999999

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.676269717286763

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.187189055347958

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7807658355311861

> <JCHEM_POLAR_SURFACE_AREA>
143.05

> <JCHEM_REFRACTIVITY>
105.1315

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-({2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-yl(hydroxy)methylidene}amino)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242156
     RDKit          3D
(2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxa...
 50 53  0  0  0  0  0  0  0  0999 V2000
    3.1098    2.9913   -1.4008 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071    2.4103   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413    2.8528   -0.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    1.2443    0.1790 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8814    0.9770   -0.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496   -0.1485    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994   -0.8571   -1.0285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163   -1.0028   -1.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186   -1.7470   -2.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6247   -0.4837   -0.6060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354   -1.2882    0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7035   -2.5477    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557   -3.4926    1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1421   -3.1828    2.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6810   -1.9169    2.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2188   -0.9603    1.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9116    0.3050    1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8030    1.4056    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9759    1.6349   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074    2.9006   -0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5412    3.3464   -1.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6169    2.5092   -2.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3387    1.2516   -2.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286    0.8300   -0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218   -1.0489    0.9190 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3830   -0.5396    2.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4180   -1.2492    0.1707 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1767   -1.7683   -1.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0819    0.0968    0.0532 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0150    0.2165    1.1037 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7657    2.3662   -0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559    1.5339    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827    0.1487    0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899   -2.4581   -2.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459   -2.7772   -0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7297   -4.4866    1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4861   -3.9395    2.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4445   -1.6432    2.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5994    0.3398    2.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4078    2.2376    1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9405    3.5715   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7450    4.3380   -2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670    2.8263   -3.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6196    0.5780   -2.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848   -2.0081    1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661   -0.0256    2.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902   -1.9787    0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690   -0.9945   -1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6511    0.1708   -0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6437   -0.5379    1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  6 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29  4  1  0
 24 10  1  0
 16 11  1  0
 24 19  1  0
  3 31  1  0
  4 32  1  1
  6 33  1  0
  9 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 25 45  1  1
 26 46  1  0
 27 47  1  1
 28 48  1  0
 29 49  1  6
 30 50  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0      11.431  -0.048   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.770  -0.048   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.088  -1.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.112  -1.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.302   0.999   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.898   0.999   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.617  -2.004   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.584  -2.004   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.870   1.749   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.330   1.749   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.830   0.545   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.370   0.545   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.488  -0.956   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.713  -0.956   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.433  -7.785   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.766  -8.555   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.433  -6.245   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.100  -7.785   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.766  -5.475   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.434  -8.555   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.100  -3.165   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       5.766  -3.935   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       7.100  -1.625   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0       3.099  -8.555   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.766 -10.095   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.099  -5.475   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.768  -7.785   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.434 -10.095   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.434  -3.935   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       7.100  -6.245   0.000  0.00  0.00           O+0
HETATM   31  H   UNK     0       4.433  -9.325   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       7.100  -9.325   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.433  -4.705   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       5.766  -7.015   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       7.100  -4.705   0.000  0.00  0.00           H+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    1   11                                                       
CONECT    6    2   12                                                       
CONECT    7    3   13                                                       
CONECT    8    4   14                                                       
CONECT    9   10   11                                                       
CONECT   10    9   12                                                       
CONECT   11    5    9   13                                                  
CONECT   12    6   10   14                                                  
CONECT   13    7   11   23                                                  
CONECT   14    8   12   23                                                  
CONECT   15   16   17   24   31                                             
CONECT   16   15   18   25   32                                             
CONECT   17   15   19   26   33                                             
CONECT   18   16   20   30   34                                             
CONECT   19   17   22   30   35                                             
CONECT   20   18   27   28                                                  
CONECT   21   22   23   29                                                  
CONECT   22   19   21                                                       
CONECT   23   13   14   21                                                  
CONECT   24   15                                                            
CONECT   25   16                                                            
CONECT   26   17                                                            
CONECT   27   20                                                            
CONECT   28   20                                                            
CONECT   29   21                                                            
CONECT   30   18   19                                                       
CONECT   31   15                                                            
CONECT   32   16                                                            
CONECT   33   17                                                            
CONECT   34   18                                                            
CONECT   35   19                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0242156
HETATM    1  O1  UNL     1       3.110   2.991  -1.401  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.707   2.410  -0.482  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.941   2.853  -0.074  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.101   1.244   0.179  1.00  0.00           C  
HETATM    5  O3  UNL     1       1.881   0.977  -0.378  1.00  0.00           O  
HETATM    6  C3  UNL     1       1.250  -0.148   0.084  1.00  0.00           C  
HETATM    7  N1  UNL     1       0.699  -0.857  -1.029  1.00  0.00           N  
HETATM    8  C4  UNL     1      -0.516  -1.003  -1.326  1.00  0.00           C  
HETATM    9  O4  UNL     1      -0.819  -1.747  -2.478  1.00  0.00           O  
HETATM   10  N2  UNL     1      -1.625  -0.484  -0.606  1.00  0.00           N  
HETATM   11  C5  UNL     1      -2.235  -1.288   0.395  1.00  0.00           C  
HETATM   12  C6  UNL     1      -1.704  -2.548   0.343  1.00  0.00           C  
HETATM   13  C7  UNL     1      -2.156  -3.493   1.229  1.00  0.00           C  
HETATM   14  C8  UNL     1      -3.142  -3.183   2.174  1.00  0.00           C  
HETATM   15  C9  UNL     1      -3.681  -1.917   2.232  1.00  0.00           C  
HETATM   16  C10 UNL     1      -3.219  -0.960   1.329  1.00  0.00           C  
HETATM   17  C11 UNL     1      -3.912   0.305   1.556  1.00  0.00           C  
HETATM   18  C12 UNL     1      -3.803   1.406   0.847  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.976   1.635  -0.326  1.00  0.00           C  
HETATM   20  C14 UNL     1      -3.207   2.901  -0.870  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.541   3.346  -1.985  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.617   2.509  -2.577  1.00  0.00           C  
HETATM   23  C17 UNL     1      -1.339   1.252  -2.096  1.00  0.00           C  
HETATM   24  C18 UNL     1      -2.029   0.830  -0.968  1.00  0.00           C  
HETATM   25  C19 UNL     1       2.122  -1.049   0.919  1.00  0.00           C  
HETATM   26  O5  UNL     1       2.383  -0.540   2.166  1.00  0.00           O  
HETATM   27  C20 UNL     1       3.418  -1.249   0.171  1.00  0.00           C  
HETATM   28  O6  UNL     1       3.177  -1.768  -1.113  1.00  0.00           O  
HETATM   29  C21 UNL     1       4.082   0.097   0.053  1.00  0.00           C  
HETATM   30  O7  UNL     1       5.015   0.216   1.104  1.00  0.00           O  
HETATM   31  H1  UNL     1       5.766   2.366  -0.456  1.00  0.00           H  
HETATM   32  H2  UNL     1       2.956   1.534   1.253  1.00  0.00           H  
HETATM   33  H3  UNL     1       0.383   0.149   0.743  1.00  0.00           H  
HETATM   34  H4  UNL     1      -0.190  -2.458  -2.829  1.00  0.00           H  
HETATM   35  H5  UNL     1      -0.946  -2.777  -0.386  1.00  0.00           H  
HETATM   36  H6  UNL     1      -1.730  -4.487   1.181  1.00  0.00           H  
HETATM   37  H7  UNL     1      -3.486  -3.939   2.864  1.00  0.00           H  
HETATM   38  H8  UNL     1      -4.444  -1.643   2.948  1.00  0.00           H  
HETATM   39  H9  UNL     1      -4.599   0.340   2.415  1.00  0.00           H  
HETATM   40  H10 UNL     1      -4.408   2.238   1.186  1.00  0.00           H  
HETATM   41  H11 UNL     1      -3.940   3.572  -0.405  1.00  0.00           H  
HETATM   42  H12 UNL     1      -2.745   4.338  -2.384  1.00  0.00           H  
HETATM   43  H13 UNL     1      -1.067   2.826  -3.464  1.00  0.00           H  
HETATM   44  H14 UNL     1      -0.620   0.578  -2.541  1.00  0.00           H  
HETATM   45  H15 UNL     1       1.585  -2.008   1.048  1.00  0.00           H  
HETATM   46  H16 UNL     1       1.666  -0.026   2.570  1.00  0.00           H  
HETATM   47  H17 UNL     1       4.090  -1.979   0.698  1.00  0.00           H  
HETATM   48  H18 UNL     1       3.069  -0.995  -1.728  1.00  0.00           H  
HETATM   49  H19 UNL     1       4.651   0.171  -0.917  1.00  0.00           H  
HETATM   50  H20 UNL     1       5.644  -0.538   1.131  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   31
CONECT    4    5   29   32
CONECT    5    6
CONECT    6    7   25   33
CONECT    7    8    8
CONECT    8    9   10
CONECT    9   34
CONECT   10   11   24
CONECT   11   12   12   16
CONECT   12   13   35
CONECT   13   14   14   36
CONECT   14   15   37
CONECT   15   16   16   38
CONECT   16   17
CONECT   17   18   18   39
CONECT   18   19   40
CONECT   19   20   20   24
CONECT   20   21   41
CONECT   21   22   22   42
CONECT   22   23   43
CONECT   23   24   24   44
CONECT   25   26   27   45
CONECT   26   46
CONECT   27   28   29   47
CONECT   28   48
CONECT   29   30   49
CONECT   30   50
END

HMDB0242156
     RDKit          3D
(2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxa...
 50 53  0  0  0  0  0  0  0  0999 V2000
    3.1098    2.9913   -1.4008 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071    2.4103   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413    2.8528   -0.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    1.2443    0.1790 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8814    0.9770   -0.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496   -0.1485    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994   -0.8571   -1.0285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163   -1.0028   -1.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186   -1.7470   -2.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6247   -0.4837   -0.6060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354   -1.2882    0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7035   -2.5477    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557   -3.4926    1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1421   -3.1828    2.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6810   -1.9169    2.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2188   -0.9603    1.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9116    0.3050    1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8030    1.4056    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9759    1.6349   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074    2.9006   -0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5412    3.3464   -1.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6169    2.5092   -2.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3387    1.2516   -2.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286    0.8300   -0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218   -1.0489    0.9190 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3830   -0.5396    2.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4180   -1.2492    0.1707 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1767   -1.7683   -1.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0819    0.0968    0.0532 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0150    0.2165    1.1037 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7657    2.3662   -0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559    1.5339    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827    0.1487    0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899   -2.4581   -2.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459   -2.7772   -0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7297   -4.4866    1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4861   -3.9395    2.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4445   -1.6432    2.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5994    0.3398    2.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4078    2.2376    1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9405    3.5715   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7450    4.3380   -2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670    2.8263   -3.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6196    0.5780   -2.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848   -2.0081    1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661   -0.0256    2.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902   -1.9787    0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690   -0.9945   -1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6511    0.1708   -0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6437   -0.5379    1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  6 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29  4  1  0
 24 10  1  0
 16 11  1  0
 24 19  1  0
  3 31  1  0
  4 32  1  1
  6 33  1  0
  9 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 25 45  1  1
 26 46  1  0
 27 47  1  1
 28 48  1  0
 29 49  1  6
 30 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₁H₂₀N₂O₇

Average Molecular Weight

412.398

Monoisotopic Molecular Weight

412.127050992

IUPAC Name

(2S,3S,4S,5R)-6-[({2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-yl}(hydroxy)methylidene)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R)-6-({2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-yl(hydroxy)methylidene}amino)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]C1(O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)N=C(O)N1C2=CC=CC=C2C=CC2=CC=CC=C12

InChI Identifier

InChI=1S/C21H20N2O7/c24-15-16(25)18(20(27)28)30-19(17(15)26)22-21(29)23-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)23/h1-10,15-19,24-26H,(H,22,29)(H,27,28)/t15-,16-,17+,18-,19?/m0/s1

InChI Key

VKZWFMGCAPKSML-BMMZCLLGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzazepines. Dibenzazepines are compounds with two benzene rings connected by an azepine ring. Azepine is an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzazepines

Sub Class

Dibenzazepines

Direct Parent

Dibenzazepines

Alternative Parents

Substituents

Dibenzazepine
N-glucuronide
1-n-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Azepine
Beta-hydroxy acid
Hydroxy acid
Monosaccharide
Benzenoid
Pyran
Oxane
Urea
Secondary alcohol
Carbonic acid derivative
Azacycle
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Polyol
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.6	ALOGPS
logP	1.87	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.19	ChemAxon
pKa (Strongest Basic)	-0.78	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	143.05 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	105.13 m³·mol⁻¹	ChemAxon
Polarizability	40.87 Å³	ChemAxon
Number of Rings	4	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]-	218.628	30932474
DeepCCS	[M+Na]+	192.625	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid	[H]C1(O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)N=C(O)N1C2=CC=CC=C2C=CC2=CC=CC=C12	5131.2	Standard polar	33892256
(2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid	[H]C1(O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)N=C(O)N1C2=CC=CC=C2C=CC2=CC=CC=C12	3561.0	Standard non polar	33892256
(2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid	[H]C1(O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)N=C(O)N1C2=CC=CC=C2C=CC2=CC=CC=C12	3859.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #5	C[Si](C)(C)OC(=NC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)N1C2=CC=CC=C2C=CC2=CC=CC=C21	3507.0	Semi standard non polar	33892256
(2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #5	C[Si](C)(C)OC(=NC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)N1C2=CC=CC=C2C=CC2=CC=CC=C21	3411.3	Standard non polar	33892256
(2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #5	C[Si](C)(C)OC(=NC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)N1C2=CC=CC=C2C=CC2=CC=CC=C21	4719.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9517000000-2aa21f7dc067055cb113	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Negative-QTOF	splash10-01rf-1493300000-ad753ee51e5067b96f0b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Negative-QTOF	splash10-000f-2790000000-d39e03395e26b695b5e6	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Negative-QTOF	splash10-000f-6980000000-efce5b04281b64e61d83	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Negative-QTOF	splash10-03di-0233900000-42ebf02ad86737fffcef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Negative-QTOF	splash10-0006-1956300000-151e3639b6e42e07d8be	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Negative-QTOF	splash10-0006-3931000000-98f3e46f6a1ae27f7336	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Positive-QTOF	splash10-01pa-0497500000-bea39a1bb13ca319ec98	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Positive-QTOF	splash10-000l-0690000000-553d424814d5e7a59b84	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Positive-QTOF	splash10-0006-1920000000-56aa256266470f4cd32c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Positive-QTOF	splash10-02g5-0279300000-47c9ee3b5fb7fd4472b6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Positive-QTOF	splash10-006x-0961000000-fe318e2d7a6ae01360fb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Positive-QTOF	splash10-0006-0920000000-e0c311c060e7f3272dca	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

75682

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

83870

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

Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598. [PubMed:31797630 ]

Showing metabocard for (2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid (HMDB0242156)

MOL for HMDB0242156 ((2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for HMDB0242156 ((2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for HMDB0242156 ((2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for HMDB0242156 ((2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for HMDB0242156 ((2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for HMDB0242156 ((2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for HMDB0242156 ((2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for HMDB0242156 ((2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for HMDB0242156 ((2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for HMDB0242156 ((2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra