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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:46:50 UTC

Update Date

2021-09-26 23:16:42 UTC

HMDB ID

HMDB0259271

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Triptonide

Description

1-methyl-7-(propan-2-yl)-3,6,10,16-tetraoxaheptacyclo[11.7.0.0²,⁴.0²,⁹.0⁵,⁷.0⁹,¹¹.0¹⁴,¹⁸]icos-14(18)-ene-8,17-dione belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. Based on a literature review very few articles have been published on 1-methyl-7-(propan-2-yl)-3,6,10,16-tetraoxaheptacyclo[11.7.0.0²,⁴.0²,⁹.0⁵,⁷.0⁹,¹¹.0¹⁴,¹⁸]icos-14(18)-ene-8,17-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). Triptonide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Triptonide 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


  Mrv1652309112123472D          

 26 32  0  0  0  0            999 V2000
    0.6371   -2.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310   -2.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336   -3.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0222   -2.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466   -1.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469   -1.5204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464   -1.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217   -1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8461   -0.9126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214   -1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458   -0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4456   -0.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0209   -1.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7965   -1.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9968   -2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7724   -2.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9726   -3.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973   -2.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5976   -2.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732   -3.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1729   -3.2943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4822   -2.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1304   -1.8409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8453   -1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3040   -0.3810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035   -0.6873    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 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
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  2  0  0  0  0
 18 21  1  0  0  0  0
 17 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  2  0  0  0  0
 10 26  1  0  0  0  0
M  END

HMDB0259271
     RDKit          3D
Triptonide
 48 54  0  0  0  0  0  0  0  0999 V2000
   -4.9730    1.3425    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3672   -0.0354    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9580   -0.9225   -0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8640   -0.0069    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047    0.7842    1.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288    1.1589    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8192    1.0559   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8586    0.3593   -1.8799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1606   -0.1696   -0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3630   -0.2109   -0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590   -1.4238   -1.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8717    1.0076   -1.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928    1.9351   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7337    1.1913   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207    0.0555    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021   -0.6819    0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5076    0.3082    0.9916 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1501    1.4067    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8449    2.3834   -0.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8459   -0.1008    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976   -1.2366    1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322   -1.5956    1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1639   -2.5299    0.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914   -1.2692    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1639   -1.2252   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7538   -2.1851   -0.4948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0215    1.6003   -0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0502    1.2427    0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4648    2.1130    0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6809   -0.4282    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4032   -0.8185   -1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0795   -1.9751   -0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0029   -0.5593   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957    2.1022   -0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279    2.0169   -0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897   -2.1629   -1.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3916   -1.1627   -2.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6451   -1.8918   -0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431    0.7100   -2.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524    1.5807   -2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350    2.6172   -1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0752    2.5681   -0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316   -1.3992    0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3686   -1.2165    1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882    0.8291    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5561   -0.9467    2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -2.1057    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885   -2.1090    2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
  6  4  1  0
  9  7  1  0
 20 10  1  0
 24 22  1  0
 25  4  1  0
 24  9  1  0
 18 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  6 34  1  0
  7 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 16 43  1  0
 16 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
M  END


  Mrv1652309112123472D          

 26 32  0  0  0  0            999 V2000
    0.6371   -2.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310   -2.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336   -3.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0222   -2.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466   -1.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469   -1.5204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464   -1.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217   -1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8461   -0.9126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214   -1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458   -0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4456   -0.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0209   -1.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7965   -1.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9968   -2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7724   -2.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9726   -3.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973   -2.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5976   -2.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732   -3.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1729   -3.2943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4822   -2.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1304   -1.8409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8453   -1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3040   -0.3810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035   -0.6873    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 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
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  2  0  0  0  0
 18 21  1  0  0  0  0
 17 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  2  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259271

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C12OC1C1OC11C3(OC3CC3C4=C(CCC13C)C(=O)OC4)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14H,4-7H2,1-3H3

> <INCHI_KEY>
SWOVVKGLGOOUKI-UHFFFAOYSA-N

> <FORMULA>
C20H22O6

> <MOLECULAR_WEIGHT>
358.39

> <EXACT_MASS>
358.141638428

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.58403341518873

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-7-(propan-2-yl)-3,6,10,16-tetraoxaheptacyclo[11.7.0.0^{2,4}.0^{2,9}.0^{5,7}.0^{9,11}.0^{14,18}]icos-14(18)-ene-8,17-dione

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
2.2472271683333336

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.195048522230707

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8179860507965677

> <JCHEM_POLAR_SURFACE_AREA>
80.96000000000001

> <JCHEM_REFRACTIVITY>
86.64409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-isopropyl-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.0^{2,4}.0^{2,9}.0^{5,7}.0^{9,11}.0^{14,18}]icos-14(18)-ene-8,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259271
     RDKit          3D
Triptonide
 48 54  0  0  0  0  0  0  0  0999 V2000
   -4.9730    1.3425    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3672   -0.0354    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9580   -0.9225   -0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8640   -0.0069    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047    0.7842    1.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288    1.1589    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8192    1.0559   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8586    0.3593   -1.8799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1606   -0.1696   -0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3630   -0.2109   -0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590   -1.4238   -1.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8717    1.0076   -1.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928    1.9351   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7337    1.1913   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207    0.0555    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021   -0.6819    0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5076    0.3082    0.9916 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1501    1.4067    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8449    2.3834   -0.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8459   -0.1008    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976   -1.2366    1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322   -1.5956    1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1639   -2.5299    0.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914   -1.2692    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1639   -1.2252   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7538   -2.1851   -0.4948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0215    1.6003   -0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0502    1.2427    0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4648    2.1130    0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6809   -0.4282    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4032   -0.8185   -1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0795   -1.9751   -0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0029   -0.5593   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957    2.1022   -0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279    2.0169   -0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897   -2.1629   -1.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3916   -1.1627   -2.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6451   -1.8918   -0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431    0.7100   -2.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524    1.5807   -2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350    2.6172   -1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0752    2.5681   -0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316   -1.3992    0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3686   -1.2165    1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882    0.8291    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5561   -0.9467    2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -2.1057    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885   -2.1090    2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
  6  4  1  0
  9  7  1  0
 20 10  1  0
 24 22  1  0
 25  4  1  0
 24  9  1  0
 18 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  6 34  1  0
  7 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 16 43  1  0
 16 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.189  -4.597   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.671  -5.016   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.049  -6.509   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.775  -3.942   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.194  -2.460   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.701  -2.838   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.687  -2.082   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.761  -3.185   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.179  -1.703   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.253  -2.807   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.672  -1.325   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.165  -0.947   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.239  -2.051   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.820  -3.533   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.327  -3.911   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.908  -5.393   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.416  -5.771   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.342  -4.667   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.849  -5.046   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.430  -6.528   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.923  -6.149   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.100  -4.389   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.310  -3.436   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.778  -1.991   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.634  -0.711   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.033  -1.283   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6   19                                             
CONECT    5    4    6    7                                                  
CONECT    6    5    4                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7    9   10   18                                             
CONECT    9    8    7                                                       
CONECT   10    8   11   15   26                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   24                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17    8   19   21                                             
CONECT   19   18    4   20                                                  
CONECT   20   19                                                            
CONECT   21   18   17                                                       
CONECT   22   14   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   13   25                                                  
CONECT   25   24                                                            
CONECT   26   10                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   64    0
END

COMPND    HMDB0259271
HETATM    1  C1  UNL     1      -4.973   1.343   0.177  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.367  -0.035   0.342  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.958  -0.922  -0.707  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.864  -0.007   0.314  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.305   0.784   1.330  1.00  0.00           O  
HETATM    6  C5  UNL     1      -2.129   1.159   0.021  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.819   1.056  -0.675  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.859   0.359  -1.880  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.161  -0.170  -0.834  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.363  -0.211  -0.949  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.859  -1.424  -1.635  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.872   1.008  -1.678  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.693   1.935  -0.829  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.734   1.191  -0.072  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.321   0.055   0.492  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.502  -0.682   0.932  1.00  0.00           C  
HETATM   17  O3  UNL     1       5.508   0.308   0.992  1.00  0.00           O  
HETATM   18  C15 UNL     1       5.150   1.407   0.221  1.00  0.00           C  
HETATM   19  O4  UNL     1       5.845   2.383  -0.163  1.00  0.00           O  
HETATM   20  C16 UNL     1       1.846  -0.101   0.494  1.00  0.00           C  
HETATM   21  C17 UNL     1       1.398  -1.237   1.336  1.00  0.00           C  
HETATM   22  C18 UNL     1      -0.032  -1.596   1.172  1.00  0.00           C  
HETATM   23  O5  UNL     1      -0.164  -2.530   0.024  1.00  0.00           O  
HETATM   24  C19 UNL     1      -0.691  -1.269   0.025  1.00  0.00           C  
HETATM   25  C20 UNL     1      -2.164  -1.225  -0.084  1.00  0.00           C  
HETATM   26  O6  UNL     1      -2.754  -2.185  -0.495  1.00  0.00           O  
HETATM   27  H1  UNL     1      -5.022   1.600  -0.903  1.00  0.00           H  
HETATM   28  H2  UNL     1      -6.050   1.243   0.503  1.00  0.00           H  
HETATM   29  H3  UNL     1      -4.465   2.113   0.778  1.00  0.00           H  
HETATM   30  H4  UNL     1      -4.681  -0.428   1.341  1.00  0.00           H  
HETATM   31  H5  UNL     1      -4.403  -0.818  -1.645  1.00  0.00           H  
HETATM   32  H6  UNL     1      -5.080  -1.975  -0.376  1.00  0.00           H  
HETATM   33  H7  UNL     1      -6.003  -0.559  -0.910  1.00  0.00           H  
HETATM   34  H8  UNL     1      -2.696   2.102  -0.239  1.00  0.00           H  
HETATM   35  H9  UNL     1      -0.228   2.017  -0.637  1.00  0.00           H  
HETATM   36  H10 UNL     1       1.090  -2.163  -1.913  1.00  0.00           H  
HETATM   37  H11 UNL     1       2.392  -1.163  -2.572  1.00  0.00           H  
HETATM   38  H12 UNL     1       2.645  -1.892  -0.978  1.00  0.00           H  
HETATM   39  H13 UNL     1       2.543   0.710  -2.540  1.00  0.00           H  
HETATM   40  H14 UNL     1       1.052   1.581  -2.164  1.00  0.00           H  
HETATM   41  H15 UNL     1       3.235   2.617  -1.518  1.00  0.00           H  
HETATM   42  H16 UNL     1       2.075   2.568  -0.159  1.00  0.00           H  
HETATM   43  H17 UNL     1       4.832  -1.399   0.125  1.00  0.00           H  
HETATM   44  H18 UNL     1       4.369  -1.216   1.889  1.00  0.00           H  
HETATM   45  H19 UNL     1       1.388   0.829   0.892  1.00  0.00           H  
HETATM   46  H20 UNL     1       1.556  -0.947   2.408  1.00  0.00           H  
HETATM   47  H21 UNL     1       2.088  -2.106   1.178  1.00  0.00           H  
HETATM   48  H22 UNL     1      -0.488  -2.109   2.045  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    4   30
CONECT    3   31   32   33
CONECT    4    5    6   25
CONECT    5    6
CONECT    6    7   34
CONECT    7    8    9   35
CONECT    8    9
CONECT    9   10   24
CONECT   10   11   12   20
CONECT   11   36   37   38
CONECT   12   13   39   40
CONECT   13   14   41   42
CONECT   14   15   15   18
CONECT   15   16   20
CONECT   16   17   43   44
CONECT   17   18
CONECT   18   19   19
CONECT   20   21   45
CONECT   21   22   46   47
CONECT   22   23   24   48
CONECT   23   24
CONECT   24   25
CONECT   25   26   26
END

HMDB0259271
     RDKit          3D
Triptonide
 48 54  0  0  0  0  0  0  0  0999 V2000
   -4.9730    1.3425    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3672   -0.0354    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9580   -0.9225   -0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8640   -0.0069    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047    0.7842    1.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288    1.1589    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8192    1.0559   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8586    0.3593   -1.8799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1606   -0.1696   -0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3630   -0.2109   -0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590   -1.4238   -1.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8717    1.0076   -1.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928    1.9351   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7337    1.1913   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207    0.0555    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021   -0.6819    0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5076    0.3082    0.9916 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1501    1.4067    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8449    2.3834   -0.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8459   -0.1008    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976   -1.2366    1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322   -1.5956    1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1639   -2.5299    0.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914   -1.2692    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1639   -1.2252   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7538   -2.1851   -0.4948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0215    1.6003   -0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0502    1.2427    0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4648    2.1130    0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6809   -0.4282    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4032   -0.8185   -1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0795   -1.9751   -0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0029   -0.5593   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957    2.1022   -0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279    2.0169   -0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897   -2.1629   -1.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3916   -1.1627   -2.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6451   -1.8918   -0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431    0.7100   -2.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524    1.5807   -2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350    2.6172   -1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0752    2.5681   -0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316   -1.3992    0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3686   -1.2165    1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882    0.8291    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5561   -0.9467    2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -2.1057    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885   -2.1090    2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
  6  4  1  0
  9  7  1  0
 20 10  1  0
 24 22  1  0
 25  4  1  0
 24  9  1  0
 18 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  6 34  1  0
  7 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 16 43  1  0
 16 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂O₆

Average Molecular Weight

358.39

Monoisotopic Molecular Weight

358.141638428

IUPAC Name

1-methyl-7-(propan-2-yl)-3,6,10,16-tetraoxaheptacyclo[11.7.0.0^{2,4}.0^{2,9}.0^{5,7}.0^{9,11}.0^{14,18}]icos-14(18)-ene-8,17-dione

Traditional Name

7-isopropyl-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.0^{2,4}.0^{2,9}.0^{5,7}.0^{9,11}.0^{14,18}]icos-14(18)-ene-8,17-dione

CAS Registry Number

Not Available

SMILES

CC(C)C12OC1C1OC11C3(OC3CC3C4=C(CCC13C)C(=O)OC4)C2=O

InChI Identifier

InChI=1S/C20H22O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14H,4-7H2,1-3H3

InChI Key

SWOVVKGLGOOUKI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxepanes

Sub Class

Not Available

Direct Parent

Oxepanes

Alternative Parents

Substituents

Oxepane
2-furanone
Dihydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Ketone
Lactone
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	1.85	ALOGPS
logP	2.25	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	13.2	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	80.96 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	86.64 m³·mol⁻¹	ChemAxon
Polarizability	36.58 Å³	ChemAxon
Number of Rings	7	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]-	219.013	30932474
DeepCCS	[M+Na]+	194.797	30932474
AllCCS	[M+H]+	184.4	32859911
AllCCS	[M+H-H2O]+	181.6	32859911
AllCCS	[M+NH4]+	186.9	32859911
AllCCS	[M+Na]+	187.6	32859911
AllCCS	[M-H]-	193.4	32859911
AllCCS	[M+Na-2H]-	193.0	32859911
AllCCS	[M+HCOO]-	192.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Triptonide	CC(C)C12OC1C1OC11C3(OC3CC3C4=C(CCC13C)C(=O)OC4)C2=O	3943.4	Standard polar	33892256
Triptonide	CC(C)C12OC1C1OC11C3(OC3CC3C4=C(CCC13C)C(=O)OC4)C2=O	2694.1	Standard non polar	33892256
Triptonide	CC(C)C12OC1C1OC11C3(OC3CC3C4=C(CCC13C)C(=O)OC4)C2=O	3166.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Triptonide GC-MS (Non-derivatized) - 70eV, Positive	splash10-001j-8922000000-b0ee88ce159bae9951b4	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triptonide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

384089

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Triptonide (HMDB0259271)

MOL for HMDB0259271 (Triptonide)

3D MOL for HMDB0259271 (Triptonide)

3D SDF for HMDB0259271 (Triptonide)

3D-SDF for HMDB0259271 (Triptonide)

PDB for HMDB0259271 (Triptonide)

3D PDB for HMDB0259271 (Triptonide)

SMILES for HMDB0259271 (Triptonide)

INCHI for HMDB0259271 (Triptonide)

Structure for HMDB0259271 (Triptonide)

3D Structure for HMDB0259271 (Triptonide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra