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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:52:29 UTC

Update Date

2021-09-26 22:57:37 UTC

HMDB ID

HMDB0247747

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Abecarnil

Description

Abecarnil belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. Based on a literature review a significant number of articles have been published on Abecarnil. This compound has been identified in human blood as reported by (PMID: 31557052 ). Abecarnil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Abecarnil 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


  Mrv1652309112102522D          

 30 33  0  0  0  0            999 V2000
    6.4235    1.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3615    2.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645    1.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025    2.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8366    2.1533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816    2.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966    1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556    1.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076    2.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8527    3.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457    3.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937    2.8649    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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 10 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
 16 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
M  END

HMDB0247747
     RDKit          3D
Abecarnil
 54 57  0  0  0  0  0  0  0  0999 V2000
   -0.9753   -2.3718    0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244   -1.8268   -0.2564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1797   -0.4697   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475    0.2897    0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149    0.6922    1.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5627    0.6418    0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5102    1.0688    1.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0449    0.2242   -0.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4102    0.2979   -0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9773   -1.0102   -1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4863    1.3189   -1.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0984    1.3570    2.6136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470    1.6357    3.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520    1.2535    2.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5170    1.5752    2.8974 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3194    1.1512    1.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611    1.3356    1.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952    0.9119    0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    0.3040   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -0.1203   -1.7132 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2338    0.0888   -2.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3508   -0.4234   -1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5135    0.2976   -1.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5746   -0.1379   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4919   -1.2940    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3128   -1.9944    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2280   -1.5610   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479    0.1084   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953    0.5273    0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302    0.5901    1.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8238   -1.9698    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0329   -2.4788   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529   -3.4499    0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143   -0.3489   -0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5636   -0.0813   -1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0588    0.7549    0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1040   -1.0170   -0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7526   -1.2246   -2.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6057   -1.8820   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4607    1.5872   -2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0240    0.8439   -2.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9798    2.2627   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845    2.1623    4.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7863    2.0813    3.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2695    1.8022    2.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2418    1.0436    0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3652   -0.3793   -3.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4061    1.1962   -2.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6263    1.2227   -1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5145    0.4460   -0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3564   -1.5940    0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2653   -2.8889    0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301   -2.1786   -0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653   -0.3700   -0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 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
 19 28  1  0
 28 29  2  0
 29 30  1  0
 30  4  1  0
 30 14  2  0
 29 16  1  0
 27 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 11 42  1  0
 13 43  1  0
 15 44  1  0
 17 45  1  0
 18 46  1  0
 21 47  1  0
 21 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
M  END


  Mrv1652309112102522D          

 30 33  0  0  0  0            999 V2000
    6.4235    1.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3615    2.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645    1.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025    2.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8366    2.1533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816    2.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966    1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556    1.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076    2.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8527    3.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457    3.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937    2.8649    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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 10 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
 16 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247747

> <DATABASE_NAME>
hmdb

> <SMILES>
COCC1=C2C(NC3=C2C=C(OCC2=CC=CC=C2)C=C3)=CN=C1C(=O)OC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H24N2O4/c1-15(2)30-24(27)23-19(14-28-3)22-18-11-17(29-13-16-7-5-4-6-8-16)9-10-20(18)26-21(22)12-25-23/h4-12,15,26H,13-14H2,1-3H3

> <INCHI_KEY>
RLFKILXOLJVUNF-UHFFFAOYSA-N

> <FORMULA>
C24H24N2O4

> <MOLECULAR_WEIGHT>
404.466

> <EXACT_MASS>
404.173607261

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
44.667821545909774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl 6-(benzyloxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.278502119333334

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.721352297827046

> <JCHEM_PKA_STRONGEST_BASIC>
2.0848404075532767

> <JCHEM_POLAR_SURFACE_AREA>
73.44000000000001

> <JCHEM_REFRACTIVITY>
114.77890000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
abecarnil

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247747
     RDKit          3D
Abecarnil
 54 57  0  0  0  0  0  0  0  0999 V2000
   -0.9753   -2.3718    0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244   -1.8268   -0.2564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1797   -0.4697   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475    0.2897    0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149    0.6922    1.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5627    0.6418    0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5102    1.0688    1.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0449    0.2242   -0.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4102    0.2979   -0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9773   -1.0102   -1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4863    1.3189   -1.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0984    1.3570    2.6136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470    1.6357    3.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520    1.2535    2.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5170    1.5752    2.8974 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3194    1.1512    1.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611    1.3356    1.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952    0.9119    0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    0.3040   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -0.1203   -1.7132 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2338    0.0888   -2.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3508   -0.4234   -1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5135    0.2976   -1.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5746   -0.1379   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4919   -1.2940    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3128   -1.9944    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2280   -1.5610   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479    0.1084   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953    0.5273    0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302    0.5901    1.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8238   -1.9698    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0329   -2.4788   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529   -3.4499    0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143   -0.3489   -0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5636   -0.0813   -1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0588    0.7549    0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1040   -1.0170   -0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7526   -1.2246   -2.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6057   -1.8820   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4607    1.5872   -2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0240    0.8439   -2.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9798    2.2627   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845    2.1623    4.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7863    2.0813    3.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2695    1.8022    2.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2418    1.0436    0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3652   -0.3793   -3.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4061    1.1962   -2.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6263    1.2227   -1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5145    0.4460   -0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3564   -1.5940    0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2653   -2.8889    0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301   -2.1786   -0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653   -0.3700   -0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 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
 19 28  1  0
 28 29  2  0
 29 30  1  0
 30  4  1  0
 30 14  2  0
 29 16  1  0
 27 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 11 42  1  0
 13 43  1  0
 15 44  1  0
 17 45  1  0
 18 46  1  0
 21 47  1  0
 21 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  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      11.990   3.563   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.484   3.883   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.008   5.348   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.454   2.739   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.947   3.059   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.471   4.524   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.917   1.914   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       7.393   0.450   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       6.362  -0.695   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.410   2.235   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.935   3.699   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.428   4.019   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.952   5.484   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       3.610  -1.280   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.727   3.059   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.234   2.739   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.264   3.883   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.770   3.563   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.801   4.707   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.325   6.172   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.819   6.492   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.788   5.348   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11    7   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   11   17   22                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   10                                                       
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   16                                                       
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0247747
HETATM    1  C1  UNL     1      -0.975  -2.372   0.352  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.024  -1.827  -0.256  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.180  -0.470  -0.475  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.047   0.290   0.783  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.215   0.692   1.402  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.563   0.642   0.900  1.00  0.00           C  
HETATM    7  O2  UNL     1      -5.510   1.069   1.686  1.00  0.00           O  
HETATM    8  O3  UNL     1      -5.045   0.224  -0.301  1.00  0.00           O  
HETATM    9  C6  UNL     1      -6.410   0.298  -0.676  1.00  0.00           C  
HETATM   10  C7  UNL     1      -6.977  -1.010  -1.110  1.00  0.00           C  
HETATM   11  C8  UNL     1      -6.486   1.319  -1.827  1.00  0.00           C  
HETATM   12  N1  UNL     1      -3.098   1.357   2.614  1.00  0.00           N  
HETATM   13  C9  UNL     1      -1.947   1.636   3.207  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.752   1.253   2.593  1.00  0.00           C  
HETATM   15  N2  UNL     1       0.517   1.575   2.897  1.00  0.00           N  
HETATM   16  C11 UNL     1       1.319   1.151   1.900  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.661   1.336   1.657  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.195   0.912   0.468  1.00  0.00           C  
HETATM   19  C14 UNL     1       2.421   0.304  -0.487  1.00  0.00           C  
HETATM   20  O4  UNL     1       2.929  -0.120  -1.713  1.00  0.00           O  
HETATM   21  C15 UNL     1       4.234   0.089  -2.113  1.00  0.00           C  
HETATM   22  C16 UNL     1       5.351  -0.423  -1.311  1.00  0.00           C  
HETATM   23  C17 UNL     1       6.514   0.298  -1.303  1.00  0.00           C  
HETATM   24  C18 UNL     1       7.575  -0.138  -0.543  1.00  0.00           C  
HETATM   25  C19 UNL     1       7.492  -1.294   0.222  1.00  0.00           C  
HETATM   26  C20 UNL     1       6.313  -1.994   0.193  1.00  0.00           C  
HETATM   27  C21 UNL     1       5.228  -1.561  -0.579  1.00  0.00           C  
HETATM   28  C22 UNL     1       1.048   0.108  -0.238  1.00  0.00           C  
HETATM   29  C23 UNL     1       0.495   0.527   0.941  1.00  0.00           C  
HETATM   30  C24 UNL     1      -0.830   0.590   1.392  1.00  0.00           C  
HETATM   31  H1  UNL     1      -0.824  -1.970   1.406  1.00  0.00           H  
HETATM   32  H2  UNL     1      -0.033  -2.479  -0.154  1.00  0.00           H  
HETATM   33  H3  UNL     1      -1.353  -3.450   0.659  1.00  0.00           H  
HETATM   34  H4  UNL     1      -3.214  -0.349  -0.855  1.00  0.00           H  
HETATM   35  H5  UNL     1      -1.564  -0.081  -1.325  1.00  0.00           H  
HETATM   36  H6  UNL     1      -7.059   0.755   0.124  1.00  0.00           H  
HETATM   37  H7  UNL     1      -8.104  -1.017  -0.990  1.00  0.00           H  
HETATM   38  H8  UNL     1      -6.753  -1.225  -2.185  1.00  0.00           H  
HETATM   39  H9  UNL     1      -6.606  -1.882  -0.502  1.00  0.00           H  
HETATM   40  H10 UNL     1      -5.461   1.587  -2.162  1.00  0.00           H  
HETATM   41  H11 UNL     1      -7.024   0.844  -2.641  1.00  0.00           H  
HETATM   42  H12 UNL     1      -6.980   2.263  -1.497  1.00  0.00           H  
HETATM   43  H13 UNL     1      -1.885   2.162   4.160  1.00  0.00           H  
HETATM   44  H14 UNL     1       0.786   2.081   3.773  1.00  0.00           H  
HETATM   45  H15 UNL     1       3.269   1.802   2.389  1.00  0.00           H  
HETATM   46  H16 UNL     1       4.242   1.044   0.224  1.00  0.00           H  
HETATM   47  H17 UNL     1       4.365  -0.379  -3.143  1.00  0.00           H  
HETATM   48  H18 UNL     1       4.406   1.196  -2.382  1.00  0.00           H  
HETATM   49  H19 UNL     1       6.626   1.223  -1.890  1.00  0.00           H  
HETATM   50  H20 UNL     1       8.515   0.446  -0.535  1.00  0.00           H  
HETATM   51  H21 UNL     1       8.356  -1.594   0.801  1.00  0.00           H  
HETATM   52  H22 UNL     1       6.265  -2.889   0.789  1.00  0.00           H  
HETATM   53  H23 UNL     1       4.330  -2.179  -0.541  1.00  0.00           H  
HETATM   54  H24 UNL     1       0.465  -0.370  -0.990  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4   34   35
CONECT    4    5    5   30
CONECT    5    6   12
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   11   36
CONECT   10   37   38   39
CONECT   11   40   41   42
CONECT   12   13   13
CONECT   13   14   43
CONECT   14   15   30   30
CONECT   15   16   44
CONECT   16   17   17   29
CONECT   17   18   45
CONECT   18   19   19   46
CONECT   19   20   28
CONECT   20   21
CONECT   21   22   47   48
CONECT   22   23   23   27
CONECT   23   24   49
CONECT   24   25   25   50
CONECT   25   26   51
CONECT   26   27   27   52
CONECT   27   53
CONECT   28   29   29   54
CONECT   29   30
END

HMDB0247747
     RDKit          3D
Abecarnil
 54 57  0  0  0  0  0  0  0  0999 V2000
   -0.9753   -2.3718    0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244   -1.8268   -0.2564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1797   -0.4697   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475    0.2897    0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149    0.6922    1.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5627    0.6418    0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5102    1.0688    1.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0449    0.2242   -0.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4102    0.2979   -0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9773   -1.0102   -1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4863    1.3189   -1.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0984    1.3570    2.6136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470    1.6357    3.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520    1.2535    2.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5170    1.5752    2.8974 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3194    1.1512    1.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611    1.3356    1.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952    0.9119    0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    0.3040   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -0.1203   -1.7132 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2338    0.0888   -2.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3508   -0.4234   -1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5135    0.2976   -1.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5746   -0.1379   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4919   -1.2940    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3128   -1.9944    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2280   -1.5610   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479    0.1084   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953    0.5273    0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302    0.5901    1.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8238   -1.9698    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0329   -2.4788   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529   -3.4499    0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143   -0.3489   -0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5636   -0.0813   -1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0588    0.7549    0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1040   -1.0170   -0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7526   -1.2246   -2.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6057   -1.8820   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4607    1.5872   -2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0240    0.8439   -2.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9798    2.2627   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845    2.1623    4.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7863    2.0813    3.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2695    1.8022    2.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2418    1.0436    0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3652   -0.3793   -3.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4061    1.1962   -2.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6263    1.2227   -1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5145    0.4460   -0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3564   -1.5940    0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2653   -2.8889    0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301   -2.1786   -0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653   -0.3700   -0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 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
 19 28  1  0
 28 29  2  0
 29 30  1  0
 30  4  1  0
 30 14  2  0
 29 16  1  0
 27 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 11 42  1  0
 13 43  1  0
 15 44  1  0
 17 45  1  0
 18 46  1  0
 21 47  1  0
 21 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isopropyl 6-benzyloxy-4-methoxymethyl-beta-carboline-3-carboxylate	HMDB

Chemical Formula

C₂₄H₂₄N₂O₄

Average Molecular Weight

404.466

Monoisotopic Molecular Weight

404.173607261

IUPAC Name

propan-2-yl 6-(benzyloxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate

Traditional Name

abecarnil

CAS Registry Number

Not Available

SMILES

COCC1=C2C(NC3=C2C=C(OCC2=CC=CC=C2)C=C3)=CN=C1C(=O)OC(C)C

InChI Identifier

InChI=1S/C24H24N2O4/c1-15(2)30-24(27)23-19(14-28-3)22-18-11-17(29-13-16-7-5-4-6-8-16)9-10-20(18)26-21(22)12-25-23/h4-12,15,26H,13-14H2,1-3H3

InChI Key

RLFKILXOLJVUNF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyridoindoles

Direct Parent

Beta carbolines

Alternative Parents

Substituents

Beta-carboline
Indole
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Alkyl aryl ether
Monocyclic benzene moiety
Pyridine
Benzenoid
Heteroaromatic compound
Pyrrole
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	4.45	ALOGPS
logP	4.28	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	11.72	ChemAxon
pKa (Strongest Basic)	2.08	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	73.44 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	114.78 m³·mol⁻¹	ChemAxon
Polarizability	44.67 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	196.242	30932474
DeepCCS	[M-H]-	193.884	30932474
DeepCCS	[M-2H]-	227.474	30932474
DeepCCS	[M+Na]+	202.614	30932474
AllCCS	[M+H]+	199.3	32859911
AllCCS	[M+H-H2O]+	196.7	32859911
AllCCS	[M+NH4]+	201.7	32859911
AllCCS	[M+Na]+	202.3	32859911
AllCCS	[M-H]-	200.1	32859911
AllCCS	[M+Na-2H]-	200.0	32859911
AllCCS	[M+HCOO]-	200.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Abecarnil	COCC1=C2C(NC3=C2C=C(OCC2=CC=CC=C2)C=C3)=CN=C1C(=O)OC(C)C	3987.2	Standard polar	33892256
Abecarnil	COCC1=C2C(NC3=C2C=C(OCC2=CC=CC=C2)C=C3)=CN=C1C(=O)OC(C)C	3223.0	Standard non polar	33892256
Abecarnil	COCC1=C2C(NC3=C2C=C(OCC2=CC=CC=C2)C=C3)=CN=C1C(=O)OC(C)C	3643.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Abecarnil,1TMS,isomer #1	COCC1=C(C(=O)OC(C)C)N=CC2=C1C1=CC(OCC3=CC=CC=C3)=CC=C1N2[Si](C)(C)C	3403.5	Semi standard non polar	33892256
Abecarnil,1TMS,isomer #1	COCC1=C(C(=O)OC(C)C)N=CC2=C1C1=CC(OCC3=CC=CC=C3)=CC=C1N2[Si](C)(C)C	3073.7	Standard non polar	33892256
Abecarnil,1TMS,isomer #1	COCC1=C(C(=O)OC(C)C)N=CC2=C1C1=CC(OCC3=CC=CC=C3)=CC=C1N2[Si](C)(C)C	4070.3	Standard polar	33892256
Abecarnil,1TBDMS,isomer #1	COCC1=C(C(=O)OC(C)C)N=CC2=C1C1=CC(OCC3=CC=CC=C3)=CC=C1N2[Si](C)(C)C(C)(C)C	3507.3	Semi standard non polar	33892256
Abecarnil,1TBDMS,isomer #1	COCC1=C(C(=O)OC(C)C)N=CC2=C1C1=CC(OCC3=CC=CC=C3)=CC=C1N2[Si](C)(C)C(C)(C)C	3246.9	Standard non polar	33892256
Abecarnil,1TBDMS,isomer #1	COCC1=C(C(=O)OC(C)C)N=CC2=C1C1=CC(OCC3=CC=CC=C3)=CC=C1N2[Si](C)(C)C(C)(C)C	4108.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Abecarnil GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9015000000-03c780effa4ef8ac42d8	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Abecarnil 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 - Abecarnil 10V, Negative-QTOF	splash10-0udi-0002900000-56236940de03adb28c7c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abecarnil 20V, Negative-QTOF	splash10-0l73-1089200000-25c29c3ec38cfd06d04a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abecarnil 40V, Negative-QTOF	splash10-014i-1092000000-24c84832fec4a4cb1cb1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abecarnil 10V, Positive-QTOF	splash10-08mi-0009200000-dcfa97149b90cb4b5fbf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abecarnil 20V, Positive-QTOF	splash10-014i-0009100000-0981b3c9c5fc4b089df7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abecarnil 40V, Positive-QTOF	splash10-00lu-4069100000-399438eb5555bbc6c99c	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

59323

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Abecarnil

METLIN ID

Not Available

PubChem Compound

65914

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 Abecarnil (HMDB0247747)

MOL for HMDB0247747 (Abecarnil)

3D MOL for HMDB0247747 (Abecarnil)

3D SDF for HMDB0247747 (Abecarnil)

3D-SDF for HMDB0247747 (Abecarnil)

PDB for HMDB0247747 (Abecarnil)

3D PDB for HMDB0247747 (Abecarnil)

SMILES for HMDB0247747 (Abecarnil)

INCHI for HMDB0247747 (Abecarnil)

Structure for HMDB0247747 (Abecarnil)

3D Structure for HMDB0247747 (Abecarnil)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra