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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:05:11 UTC

Update Date

2021-09-26 23:08:51 UTC

HMDB ID

HMDB0254698

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Methyl (3R,3'S,8'S,10'R)-2-oxospiro[1H-indole-3,12'-5,11-dioxa-1-azatricyclo[8.4.0.03,8]tetradec-6-ene]-7'-carboxylate

Description

Methyl (3R,3'S,8'S,10'R)-2-oxospiro[1H-indole-3,12'-5,11-dioxa-1-azatricyclo[8.4.0.03,8]tetradec-6-ene]-7'-carboxylate, also known as methyl 2-hydroxy-4',12'-dioxa-8'-azaspiro[indole-3,5'-tricyclo[8.4.0.0,]tetradecan]-13'-ene-14'-carboxylic acid, belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole. Based on a literature review very few articles have been published on Methyl (3R,3'S,8'S,10'R)-2-oxospiro[1H-indole-3,12'-5,11-dioxa-1-azatricyclo[8.4.0.03,8]tetradec-6-ene]-7'-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methyl (3r,3's,8's,10'r)-2-oxospiro[1h-indole-3,12'-5,11-dioxa-1-azatricyclo[8.4.0.03,8]tetradec-6-ene]-7'-carboxylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methyl (3R,3'S,8'S,10'R)-2-oxospiro[1H-indole-3,12'-5,11-dioxa-1-azatricyclo[8.4.0.03,8]tetradec-6-ene]-7'-carboxylate 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

  Mrv1652309112116052D          

 27 31  0  0  0  0            999 V2000
    6.6159    3.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6007    2.4615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8787    2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1720    2.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8635    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5703    0.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5551   -0.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8331   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1264    0.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1416    0.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4348    1.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129    0.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977    0.0396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4044   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757   -0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842    0.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0061    1.2900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245    0.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2551   -0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451   -0.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0955    0.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1738    1.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838    1.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094    1.8990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2131    1.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363    2.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 13 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
 12 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END

HMDB0254698
     RDKit          3D
Methyl (3R,3'S,8'S,10'R)-2-oxospiro[1H-indole-3,12'-5,11-dioxa-1-azatricyclo[...
 49 53  0  0  0  0  0  0  0  0999 V2000
   -5.2237   -1.0043    3.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3657   -0.7458    2.0598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3310   -1.4824    0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1076   -2.4621    0.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4116   -1.1438   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3668   -1.8447   -1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802   -1.4982   -2.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.1138   -2.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115    0.7469   -1.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286    1.7877   -1.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0664    1.3674   -0.8946 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912    0.9636   -1.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717    1.1728   -1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321    0.7546    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484   -0.0354    0.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747    0.5865    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150   -0.5363    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4827    0.0056   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3916    1.9147    1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780    2.8648    1.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    1.7471    1.7667 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2404    0.5474    1.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4224   -0.0858    1.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8052   -1.2814    1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9989   -1.8656    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8341   -1.2544   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573   -0.0475    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0830   -0.2847    3.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6538   -2.0067    3.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7503   -0.7758    4.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0548   -2.6805   -1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0956    0.1349   -3.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3423    0.0421   -3.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3856    1.3170   -1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    2.0748   -2.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6874    2.7277   -0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8040    1.5612   -2.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7821   -0.1320   -2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    0.5639   -1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5164    2.2697   -1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2649    1.2398    1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979   -0.9780    1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7687   -1.2628   -0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8098    0.6776    0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841    2.4185    2.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571    0.3614    2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7324   -1.7945    1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3049   -2.8009   -0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2086   -1.7303   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  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
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 18  5  1  0
 27 22  1  0
 18  9  1  0
 16 11  1  0
 27 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 21 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
M  END

  Mrv1652309112116052D          

 27 31  0  0  0  0            999 V2000
    6.6159    3.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6007    2.4615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8787    2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1720    2.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8635    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5703    0.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5551   -0.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8331   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1264    0.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1416    0.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4348    1.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129    0.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977    0.0396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4044   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757   -0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842    0.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0061    1.2900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245    0.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2551   -0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451   -0.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0955    0.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1738    1.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838    1.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094    1.8990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2131    1.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363    2.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 13 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
 12 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254698

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1=COCC2CN3CCC4(OC3CC12)C(=O)NC1=CC=CC=C41

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N2O5/c1-25-18(23)14-11-26-10-12-9-22-7-6-20(27-17(22)8-13(12)14)15-4-2-3-5-16(15)21-19(20)24/h2-5,11-13,17H,6-10H2,1H3,(H,21,24)

> <INCHI_KEY>
DMYUDIKFGHQCOS-UHFFFAOYSA-N

> <FORMULA>
C20H22N2O5

> <MOLECULAR_WEIGHT>
370.405

> <EXACT_MASS>
370.152871816

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.13462340573293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-oxo-1,2-dihydro-4',12'-dioxa-8'-azaspiro[indole-3,5'-tricyclo[8.4.0.0^{3,8}]tetradecan]-13'-ene-14'-carboxylate

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.1833221739999995

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.042117477349839

> <JCHEM_PKA_STRONGEST_BASIC>
6.649472570283078

> <JCHEM_POLAR_SURFACE_AREA>
77.1

> <JCHEM_REFRACTIVITY>
98.27560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-oxo-1H-4',12'-dioxa-8'-azaspiro[indole-3,5'-tricyclo[8.4.0.0^{3,8}]tetradecan]-13'-ene-14'-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254698
     RDKit          3D
Methyl (3R,3'S,8'S,10'R)-2-oxospiro[1H-indole-3,12'-5,11-dioxa-1-azatricyclo[...
 49 53  0  0  0  0  0  0  0  0999 V2000
   -5.2237   -1.0043    3.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3657   -0.7458    2.0598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3310   -1.4824    0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1076   -2.4621    0.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4116   -1.1438   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3668   -1.8447   -1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802   -1.4982   -2.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.1138   -2.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115    0.7469   -1.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286    1.7877   -1.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0664    1.3674   -0.8946 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912    0.9636   -1.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717    1.1728   -1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321    0.7546    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484   -0.0354    0.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747    0.5865    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150   -0.5363    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4827    0.0056   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3916    1.9147    1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780    2.8648    1.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    1.7471    1.7667 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2404    0.5474    1.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4224   -0.0858    1.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8052   -1.2814    1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9989   -1.8656    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8341   -1.2544   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573   -0.0475    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0830   -0.2847    3.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6538   -2.0067    3.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7503   -0.7758    4.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0548   -2.6805   -1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0956    0.1349   -3.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3423    0.0421   -3.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3856    1.3170   -1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    2.0748   -2.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6874    2.7277   -0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8040    1.5612   -2.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7821   -0.1320   -2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    0.5639   -1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5164    2.2697   -1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2649    1.2398    1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979   -0.9780    1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7687   -1.2628   -0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8098    0.6776    0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841    2.4185    2.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571    0.3614    2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7324   -1.7945    1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3049   -2.8009   -0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2086   -1.7303   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  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
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 18  5  1  0
 27 22  1  0
 18  9  1  0
 16 11  1  0
 27 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 21 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      12.350   6.135   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.321   4.595   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.974   3.849   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.654   4.644   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.945   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.265   1.515   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.236  -0.024   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.889  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.569   0.025   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.598   1.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.278   2.359   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.931   1.614   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       6.902   0.074   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       8.222  -0.721   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.555  -0.671   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.235   0.123   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.264   1.663   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.611   2.408   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.846   1.062   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.343  -0.393   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.831  -0.686   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.178   0.478   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.324   1.933   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.836   2.226   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       2.631   3.545   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       4.131   3.197   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.294   4.206   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9    5   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    9                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   26                                             
CONECT   18   17   12                                                       
CONECT   19   17   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   17   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

COMPND    HMDB0254698
HETATM    1  C1  UNL     1      -5.224  -1.004   3.154  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.366  -0.746   2.060  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.331  -1.482   0.904  1.00  0.00           C  
HETATM    4  O2  UNL     1      -5.108  -2.462   0.784  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.412  -1.144  -0.177  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.367  -1.845  -1.297  1.00  0.00           C  
HETATM    7  O3  UNL     1      -2.480  -1.498  -2.310  1.00  0.00           O  
HETATM    8  C5  UNL     1      -2.310  -0.114  -2.572  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.411   0.747  -1.365  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.329   1.788  -1.391  1.00  0.00           C  
HETATM   11  N1  UNL     1      -0.066   1.367  -0.895  1.00  0.00           N  
HETATM   12  C8  UNL     1       0.891   0.964  -1.871  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.272   1.173  -1.288  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.232   0.755   0.149  1.00  0.00           C  
HETATM   15  O4  UNL     1       1.148  -0.035   0.479  1.00  0.00           O  
HETATM   16  C11 UNL     1      -0.075   0.587   0.295  1.00  0.00           C  
HETATM   17  C12 UNL     1      -1.115  -0.536   0.261  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.483   0.006  -0.065  1.00  0.00           C  
HETATM   19  C14 UNL     1       2.392   1.915   1.058  1.00  0.00           C  
HETATM   20  O5  UNL     1       1.578   2.865   1.169  1.00  0.00           O  
HETATM   21  N2  UNL     1       3.623   1.747   1.767  1.00  0.00           N  
HETATM   22  C15 UNL     1       4.240   0.547   1.352  1.00  0.00           C  
HETATM   23  C16 UNL     1       5.422  -0.086   1.707  1.00  0.00           C  
HETATM   24  C17 UNL     1       5.805  -1.281   1.137  1.00  0.00           C  
HETATM   25  C18 UNL     1       4.999  -1.866   0.194  1.00  0.00           C  
HETATM   26  C19 UNL     1       3.834  -1.254  -0.165  1.00  0.00           C  
HETATM   27  C20 UNL     1       3.457  -0.047   0.416  1.00  0.00           C  
HETATM   28  H1  UNL     1      -6.083  -0.285   3.049  1.00  0.00           H  
HETATM   29  H2  UNL     1      -5.654  -2.007   3.155  1.00  0.00           H  
HETATM   30  H3  UNL     1      -4.750  -0.776   4.126  1.00  0.00           H  
HETATM   31  H4  UNL     1      -4.055  -2.681  -1.355  1.00  0.00           H  
HETATM   32  H5  UNL     1      -3.096   0.135  -3.346  1.00  0.00           H  
HETATM   33  H6  UNL     1      -1.342   0.042  -3.123  1.00  0.00           H  
HETATM   34  H7  UNL     1      -3.386   1.317  -1.449  1.00  0.00           H  
HETATM   35  H8  UNL     1      -1.190   2.075  -2.475  1.00  0.00           H  
HETATM   36  H9  UNL     1      -1.687   2.728  -0.896  1.00  0.00           H  
HETATM   37  H10 UNL     1       0.804   1.561  -2.775  1.00  0.00           H  
HETATM   38  H11 UNL     1       0.782  -0.132  -2.024  1.00  0.00           H  
HETATM   39  H12 UNL     1       2.976   0.564  -1.889  1.00  0.00           H  
HETATM   40  H13 UNL     1       2.516   2.270  -1.364  1.00  0.00           H  
HETATM   41  H14 UNL     1      -0.265   1.240   1.173  1.00  0.00           H  
HETATM   42  H15 UNL     1      -1.098  -0.978   1.293  1.00  0.00           H  
HETATM   43  H16 UNL     1      -0.769  -1.263  -0.478  1.00  0.00           H  
HETATM   44  H17 UNL     1      -2.810   0.678   0.742  1.00  0.00           H  
HETATM   45  H18 UNL     1       3.984   2.419   2.472  1.00  0.00           H  
HETATM   46  H19 UNL     1       6.057   0.361   2.441  1.00  0.00           H  
HETATM   47  H20 UNL     1       6.732  -1.795   1.404  1.00  0.00           H  
HETATM   48  H21 UNL     1       5.305  -2.801  -0.247  1.00  0.00           H  
HETATM   49  H22 UNL     1       3.209  -1.730  -0.912  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   18
CONECT    6    7   31
CONECT    7    8
CONECT    8    9   32   33
CONECT    9   10   18   34
CONECT   10   11   35   36
CONECT   11   12   16
CONECT   12   13   37   38
CONECT   13   14   39   40
CONECT   14   15   19   27
CONECT   15   16
CONECT   16   17   41
CONECT   17   18   42   43
CONECT   18   44
CONECT   19   20   20   21
CONECT   21   22   45
CONECT   22   23   23   27
CONECT   23   24   46
CONECT   24   25   25   47
CONECT   25   26   48
CONECT   26   27   27   49
END

HMDB0254698
     RDKit          3D
Methyl (3R,3'S,8'S,10'R)-2-oxospiro[1H-indole-3,12'-5,11-dioxa-1-azatricyclo[...
 49 53  0  0  0  0  0  0  0  0999 V2000
   -5.2237   -1.0043    3.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3657   -0.7458    2.0598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3310   -1.4824    0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1076   -2.4621    0.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4116   -1.1438   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3668   -1.8447   -1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802   -1.4982   -2.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.1138   -2.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115    0.7469   -1.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286    1.7877   -1.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0664    1.3674   -0.8946 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912    0.9636   -1.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717    1.1728   -1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321    0.7546    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484   -0.0354    0.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747    0.5865    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150   -0.5363    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4827    0.0056   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3916    1.9147    1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780    2.8648    1.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    1.7471    1.7667 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2404    0.5474    1.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4224   -0.0858    1.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8052   -1.2814    1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9989   -1.8656    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8341   -1.2544   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573   -0.0475    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0830   -0.2847    3.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6538   -2.0067    3.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7503   -0.7758    4.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0548   -2.6805   -1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0956    0.1349   -3.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3423    0.0421   -3.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3856    1.3170   -1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    2.0748   -2.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6874    2.7277   -0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8040    1.5612   -2.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7821   -0.1320   -2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    0.5639   -1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5164    2.2697   -1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2649    1.2398    1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979   -0.9780    1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7687   -1.2628   -0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8098    0.6776    0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841    2.4185    2.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571    0.3614    2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7324   -1.7945    1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3049   -2.8009   -0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2086   -1.7303   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  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
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 18  5  1  0
 27 22  1  0
 18  9  1  0
 16 11  1  0
 27 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 21 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl (3R,3's,8's,10'r)-2-oxospiro[1H-indole-3,12'-5,11-dioxa-1-azatricyclo[8.4.0.03,8]tetradec-6-ene]-7'-carboxylic acid	Generator
Methyl 2-hydroxy-4',12'-dioxa-8'-azaspiro[indole-3,5'-tricyclo[8.4.0.0,]tetradecan]-13'-ene-14'-carboxylic acid	HMDB

Chemical Formula

C₂₀H₂₂N₂O₅

Average Molecular Weight

370.405

Monoisotopic Molecular Weight

370.152871816

IUPAC Name

methyl 2-oxo-1,2-dihydro-4',12'-dioxa-8'-azaspiro[indole-3,5'-tricyclo[8.4.0.0^{3,8}]tetradecan]-13'-ene-14'-carboxylate

Traditional Name

methyl 2-oxo-1H-4',12'-dioxa-8'-azaspiro[indole-3,5'-tricyclo[8.4.0.0^{3,8}]tetradecan]-13'-ene-14'-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=COCC2CN3CCC4(OC3CC12)C(=O)NC1=CC=CC=C41

InChI Identifier

InChI=1S/C20H22N2O5/c1-25-18(23)14-11-26-10-12-9-22-7-6-20(27-17(22)8-13(12)14)15-4-2-3-5-16(15)21-19(20)24/h2-5,11-13,17H,6-10H2,1H3,(H,21,24)

InChI Key

DMYUDIKFGHQCOS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolines

Direct Parent

Indolines

Alternative Parents

Substituents

Dihydroindole
Benzenoid
Piperidine
Oxazinane
1,3-oxazinane
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Secondary carboxylic acid amide
Lactam
Hemiaminal
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.31	ALOGPS
logP	1.18	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	12.04	ChemAxon
pKa (Strongest Basic)	6.65	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	77.1 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	98.28 m³·mol⁻¹	ChemAxon
Polarizability	38.13 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]-	215.017	30932474
DeepCCS	[M+Na]+	190.329	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl (3R,3'S,8'S,10'R)-2-oxospiro[1H-indole-3,12'-5,11-dioxa-1-azatricyclo[8.4.0.03,8]tetradec-6-ene]-7'-carboxylate	COC(=O)C1=COCC2CN3CCC4(OC3CC12)C(=O)NC1=CC=CC=C41	4510.0	Standard polar	33892256
Methyl (3R,3'S,8'S,10'R)-2-oxospiro[1H-indole-3,12'-5,11-dioxa-1-azatricyclo[8.4.0.03,8]tetradec-6-ene]-7'-carboxylate	COC(=O)C1=COCC2CN3CCC4(OC3CC12)C(=O)NC1=CC=CC=C41	3102.5	Standard non polar	33892256
Methyl (3R,3'S,8'S,10'R)-2-oxospiro[1H-indole-3,12'-5,11-dioxa-1-azatricyclo[8.4.0.03,8]tetradec-6-ene]-7'-carboxylate	COC(=O)C1=COCC2CN3CCC4(OC3CC12)C(=O)NC1=CC=CC=C41	3355.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyl (3R,3'S,8'S,10'R)-2-oxospiro[1H-indole-3,12'-5,11-dioxa-1-azatricyclo[8.4.0.03,8]tetradec-6-ene]-7'-carboxylate,1TMS,isomer #1	COC(=O)C1=COCC2CN3CCC4(OC3CC12)C(=O)N([Si](C)(C)C)C1=CC=CC=C14	3130.4	Semi standard non polar	33892256
Methyl (3R,3'S,8'S,10'R)-2-oxospiro[1H-indole-3,12'-5,11-dioxa-1-azatricyclo[8.4.0.03,8]tetradec-6-ene]-7'-carboxylate,1TMS,isomer #1	COC(=O)C1=COCC2CN3CCC4(OC3CC12)C(=O)N([Si](C)(C)C)C1=CC=CC=C14	2875.1	Standard non polar	33892256
Methyl (3R,3'S,8'S,10'R)-2-oxospiro[1H-indole-3,12'-5,11-dioxa-1-azatricyclo[8.4.0.03,8]tetradec-6-ene]-7'-carboxylate,1TMS,isomer #1	COC(=O)C1=COCC2CN3CCC4(OC3CC12)C(=O)N([Si](C)(C)C)C1=CC=CC=C14	4136.4	Standard polar	33892256
Methyl (3R,3'S,8'S,10'R)-2-oxospiro[1H-indole-3,12'-5,11-dioxa-1-azatricyclo[8.4.0.03,8]tetradec-6-ene]-7'-carboxylate,1TBDMS,isomer #1	COC(=O)C1=COCC2CN3CCC4(OC3CC12)C(=O)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C14	3335.1	Semi standard non polar	33892256
Methyl (3R,3'S,8'S,10'R)-2-oxospiro[1H-indole-3,12'-5,11-dioxa-1-azatricyclo[8.4.0.03,8]tetradec-6-ene]-7'-carboxylate,1TBDMS,isomer #1	COC(=O)C1=COCC2CN3CCC4(OC3CC12)C(=O)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C14	3066.9	Standard non polar	33892256
Methyl (3R,3'S,8'S,10'R)-2-oxospiro[1H-indole-3,12'-5,11-dioxa-1-azatricyclo[8.4.0.03,8]tetradec-6-ene]-7'-carboxylate,1TBDMS,isomer #1	COC(=O)C1=COCC2CN3CCC4(OC3CC12)C(=O)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C14	4218.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (3R,3'S,8'S,10'R)-2-oxospiro[1H-indole-3,12'-5,11-dioxa-1-azatricyclo[8.4.0.03,8]tetradec-6-ene]-7'-carboxylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pvl-0974000000-9cf501abaafb7a648a26	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (3R,3'S,8'S,10'R)-2-oxospiro[1H-indole-3,12'-5,11-dioxa-1-azatricyclo[8.4.0.03,8]tetradec-6-ene]-7'-carboxylate 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156963502

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 Methyl (3R,3'S,8'S,10'R)-2-oxospiro[1H-indole-3,12'-5,11-dioxa-1-azatricyclo[8.4.0.03,8]tetradec-6-ene]-7'-carboxylate (HMDB0254698)

MOL for HMDB0254698 (Methyl (3R,3'S,8'S,10'R)-2-oxospiro[1H-indole-3,12'-5,11-dioxa-1-azatricyclo[8.4.0.03,8]tetradec-6-ene]-7'-carboxylate)

3D MOL for HMDB0254698 (Methyl (3R,3'S,8'S,10'R)-2-oxospiro[1H-indole-3,12'-5,11-dioxa-1-azatricyclo[8.4.0.03,8]tetradec-6-ene]-7'-carboxylate)

3D SDF for HMDB0254698 (Methyl (3R,3'S,8'S,10'R)-2-oxospiro[1H-indole-3,12'-5,11-dioxa-1-azatricyclo[8.4.0.03,8]tetradec-6-ene]-7'-carboxylate)

3D-SDF for HMDB0254698 (Methyl (3R,3'S,8'S,10'R)-2-oxospiro[1H-indole-3,12'-5,11-dioxa-1-azatricyclo[8.4.0.03,8]tetradec-6-ene]-7'-carboxylate)

PDB for HMDB0254698 (Methyl (3R,3'S,8'S,10'R)-2-oxospiro[1H-indole-3,12'-5,11-dioxa-1-azatricyclo[8.4.0.03,8]tetradec-6-ene]-7'-carboxylate)

3D PDB for HMDB0254698 (Methyl (3R,3'S,8'S,10'R)-2-oxospiro[1H-indole-3,12'-5,11-dioxa-1-azatricyclo[8.4.0.03,8]tetradec-6-ene]-7'-carboxylate)

SMILES for HMDB0254698 (Methyl (3R,3'S,8'S,10'R)-2-oxospiro[1H-indole-3,12'-5,11-dioxa-1-azatricyclo[8.4.0.03,8]tetradec-6-ene]-7'-carboxylate)

INCHI for HMDB0254698 (Methyl (3R,3'S,8'S,10'R)-2-oxospiro[1H-indole-3,12'-5,11-dioxa-1-azatricyclo[8.4.0.03,8]tetradec-6-ene]-7'-carboxylate)

Structure for HMDB0254698 (Methyl (3R,3'S,8'S,10'R)-2-oxospiro[1H-indole-3,12'-5,11-dioxa-1-azatricyclo[8.4.0.03,8]tetradec-6-ene]-7'-carboxylate)

3D Structure for HMDB0254698 (Methyl (3R,3'S,8'S,10'R)-2-oxospiro[1H-indole-3,12'-5,11-dioxa-1-azatricyclo[8.4.0.03,8]tetradec-6-ene]-7'-carboxylate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra