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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:47:46 UTC

Update Date

2021-09-26 22:58:46 UTC

HMDB ID

HMDB0248466

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Inuline

Description

{11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-aminobenzoate belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom. {11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-aminobenzoate is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Inuline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Inuline 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


  Mrv1533004171508462D          

 42 48  0  0  0  0            999 V2000
    0.6471   -3.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5106   -2.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484   -1.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482   -0.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0643    0.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255    1.0402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1494    1.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6746    1.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972    2.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4212    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8690    3.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929    3.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690    3.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    3.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029    3.2430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    0.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    0.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043    1.2305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -0.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310   -0.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071   -1.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889   -1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746   -1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4285   -2.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7088    0.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4816    1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3874   -1.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5976   -1.2735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0402   -1.9890    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
  5 39  1  0  0  0  0
 22 39  1  0  0  0  0
 34 40  1  0  0  0  0
  3 40  1  0  0  0  0
 22 40  1  0  0  0  0
 26 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END

HMDB0248467
     RDKit          3D
Anthranoyllycoctonine
 88 94  0  0  0  0  0  0  0  0999 V2000
    1.0749   -4.1107    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160   -3.0980    1.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2666   -1.8172    0.5409 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890   -1.1701    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425    0.2482   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.5521   -1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7162    0.2803   -0.9575 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094    0.4765   -1.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3664    0.8870   -3.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1206    0.2383   -1.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0734    0.4450   -2.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4230    0.2144   -2.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8202   -0.2324   -1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9001   -0.4517   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0012    0.6004    2.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8260   -0.3032    4.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    0.4004    1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427    1.0302    1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4175    2.0854    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9359    2.0607    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718    1.4217   -1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4743    2.3006   -2.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7650    2.5639   -2.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7302    0.1435   -1.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1008   -0.5697   -0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8964   -1.7469   -0.1483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2052    0.0757    1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3487    1.0225    1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3120    1.5734    2.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5209    1.4822    3.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7138   -1.0568   -0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179   -2.3949   -0.9598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119   -0.2419   -1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068   -1.2097   -1.8536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391   -1.2403   -3.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216    0.6431   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220   -1.1163    0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1216    1.0272    0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0020   -1.2060    4.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3429    2.0056    2.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1434    0.2712   -2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0864   -1.4723   -3.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456   -0.3089   -3.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5854   -2.0902   -3.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    1.7105   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4565   -1.5693    1.6370 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
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 40 86  1  0
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 42 88  1  0
M  END


  Mrv1533004171508462D          

 42 48  0  0  0  0            999 V2000
    0.6471   -3.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5106   -2.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484   -1.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482   -0.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0643    0.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255    1.0402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1494    1.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6746    1.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972    2.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4212    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8690    3.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929    3.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690    3.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    3.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029    3.2430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    0.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    0.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043    1.2305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -0.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310   -0.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071   -1.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889   -1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746   -1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4285   -2.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7088    0.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4816    1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -1.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3754   -2.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586   -1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960   -1.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3874   -1.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -0.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907   -1.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5976   -1.2735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0402   -1.9890    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
  5 39  1  0  0  0  0
 22 39  1  0  0  0  0
 34 40  1  0  0  0  0
  3 40  1  0  0  0  0
 22 40  1  0  0  0  0
 26 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248466

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN1CC2(COC(=O)C3=CC=CC=C3N)CCC(OC)C34C5CC6C(OC)C5C(O)(CC6OC)C(O)(C(OC)C23)C14

> <INCHI_IDENTIFIER>
InChI=1S/C32H46N2O8/c1-6-34-15-29(16-42-27(35)17-9-7-8-10-20(17)33)12-11-22(39-3)31-19-13-18-21(38-2)14-30(36,23(19)24(18)40-4)32(37,28(31)34)26(41-5)25(29)31/h7-10,18-19,21-26,28,36-37H,6,11-16,33H2,1-5H3

> <INCHI_KEY>
NNDHDYDFEDRMGH-UHFFFAOYSA-N

> <FORMULA>
C32H46N2O8

> <MOLECULAR_WEIGHT>
586.726

> <EXACT_MASS>
586.325416449

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
63.93558026228706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-aminobenzoate

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
0.8813637716666649

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.99443374839732

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.220557139994437

> <JCHEM_PKA_STRONGEST_BASIC>
9.696443847155287

> <JCHEM_POLAR_SURFACE_AREA>
132.94000000000003

> <JCHEM_REFRACTIVITY>
154.83739999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-aminobenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248467
     RDKit          3D
Anthranoyllycoctonine
 88 94  0  0  0  0  0  0  0  0999 V2000
    1.0749   -4.1107    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160   -3.0980    1.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2666   -1.8172    0.5409 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890   -1.1701    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425    0.2482   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.5521   -1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7162    0.2803   -0.9575 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094    0.4765   -1.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3664    0.8870   -3.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1206    0.2383   -1.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0734    0.4450   -2.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4230    0.2144   -2.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8202   -0.2324   -1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9001   -0.4517   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5675   -0.2066   -0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6156   -0.4171    0.5943 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185    1.2179    0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510    0.9022    2.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    0.6004    2.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731   -0.5446    3.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260   -0.3032    4.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    0.4004    1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427    1.0302    1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4175    2.0854    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9359    2.0607    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718    1.4217   -1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4743    2.3006   -2.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7650    2.5639   -2.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7302    0.1435   -1.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1008   -0.5697   -0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8964   -1.7469   -0.1483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2052    0.0757    1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3487    1.0225    1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3120    1.5734    2.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5209    1.4822    3.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7138   -1.0568   -0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179   -2.3949   -0.9598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119   -0.2419   -1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068   -1.2097   -1.8536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391   -1.2403   -3.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216    0.6431   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220   -1.1163    0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897   -3.6480   -0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697   -4.9642    0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594   -4.5808    0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5599   -3.5402    1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425   -3.0620    2.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484   -1.3096    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492   -1.7386   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1997   -0.1160   -2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408    1.6063   -1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7694    0.7911   -3.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1817    0.3692   -3.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8628   -0.4358   -0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2424   -0.8052    0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081    0.3938    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139   -1.3013    0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367    2.2309    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216    1.0272    0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7268    1.7734    2.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0628    0.0721    2.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841    1.4269    2.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308    0.1040    4.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977    0.4954    4.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0020   -1.2060    4.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1986    1.5033    2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274    3.0942    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078    2.0279   -0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800    3.0342    0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5589    1.1751   -0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1891    1.5830   -3.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3630    3.0169   -1.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7217    3.2884   -3.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840    0.4170   -2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5099   -0.4998   -2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8372   -1.4835   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597   -0.6450    1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3369    0.6085    0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3429    2.0056    2.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4009    2.0464    4.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7816    0.4374    3.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6110   -2.6710   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1434    0.2712   -2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0864   -1.4723   -3.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456   -0.3089   -3.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5854   -2.0902   -3.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    1.7105   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4565   -1.5693    1.6370 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  5 17  1  0
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 42 88  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       1.208  -6.285   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.953  -4.651   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.770  -2.925   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.723  -1.600   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.397  -0.152   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.120   0.610   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.981   1.942   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.279   3.312   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.259   3.390   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.115   4.606   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.653   4.528   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.489   5.822   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.787   7.192   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.249   7.270   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.413   5.976   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       1.125   6.054   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.830   1.388   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.331   1.821   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.313   0.627   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.861   2.297   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.646   3.924   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.923  -0.980   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.383  -0.182   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.740   0.873   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.271  -0.446   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.787  -2.024   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.633  -3.120   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.113  -2.739   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.400  -4.344   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.266  -1.186   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.469   0.198   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.790   1.335   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.232   2.090   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.419  -3.175   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.434  -4.805   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.536  -2.541   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.926  -3.415   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.723  -3.516   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.704  -0.854   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.343  -2.804   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.449  -2.377   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      11.275  -3.713   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   40                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   17   39                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15                                                            
CONECT   17    5   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   39   40                                             
CONECT   23   22   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27   41                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30   34                                             
CONECT   29   28                                                            
CONECT   30   28   23   31                                                  
CONECT   31   30   25   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   28   35   36   40                                             
CONECT   35   34                                                            
CONECT   36   34   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36    5   22                                                  
CONECT   40   34    3   22                                                  
CONECT   41   26   42                                                       
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   96    0
END

COMPND    HMDB0248466
HETATM    1  C1  UNL     1       1.077  -2.350  -3.329  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.490  -0.969  -3.169  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.436  -0.521  -1.805  1.00  0.00           N  
HETATM    4  C3  UNL     1       1.656  -0.260  -1.196  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.474   0.094   0.255  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.365   1.214   0.733  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.750   0.899   0.564  1.00  0.00           O  
HETATM    8  C6  UNL     1       4.716   1.814   0.947  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.313   2.915   1.447  1.00  0.00           O  
HETATM   10  C7  UNL     1       6.115   1.515   0.777  1.00  0.00           C  
HETATM   11  C8  UNL     1       7.104   2.401   1.151  1.00  0.00           C  
HETATM   12  C9  UNL     1       8.451   2.091   0.978  1.00  0.00           C  
HETATM   13  C10 UNL     1       8.839   0.891   0.429  1.00  0.00           C  
HETATM   14  C11 UNL     1       7.868  -0.007   0.049  1.00  0.00           C  
HETATM   15  C12 UNL     1       6.526   0.323   0.231  1.00  0.00           C  
HETATM   16  N2  UNL     1       5.530  -0.634  -0.176  1.00  0.00           N  
HETATM   17  C13 UNL     1       1.956  -1.129   1.043  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.231  -2.314   0.555  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.236  -2.091   0.823  1.00  0.00           C  
HETATM   20  O3  UNL     1      -0.929  -3.194   0.339  1.00  0.00           O  
HETATM   21  C16 UNL     1      -1.328  -4.058   1.383  1.00  0.00           C  
HETATM   22  C17 UNL     1      -0.823  -0.856   0.299  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.055  -0.657   1.067  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.318  -1.383   0.970  1.00  0.00           C  
HETATM   25  C20 UNL     1      -4.494  -0.463   0.904  1.00  0.00           C  
HETATM   26  C21 UNL     1      -5.048   0.121  -0.315  1.00  0.00           C  
HETATM   27  O4  UNL     1      -6.178   0.830  -0.012  1.00  0.00           O  
HETATM   28  C22 UNL     1      -7.250   0.328  -0.752  1.00  0.00           C  
HETATM   29  C23 UNL     1      -4.086   1.141  -1.008  1.00  0.00           C  
HETATM   30  C24 UNL     1      -2.795   0.547  -0.732  1.00  0.00           C  
HETATM   31  O5  UNL     1      -3.106  -0.775  -1.177  1.00  0.00           O  
HETATM   32  C25 UNL     1      -2.595   0.718   0.730  1.00  0.00           C  
HETATM   33  C26 UNL     1      -3.847   0.760   1.584  1.00  0.00           C  
HETATM   34  O6  UNL     1      -3.531   0.475   2.898  1.00  0.00           O  
HETATM   35  C27 UNL     1      -4.044   1.482   3.711  1.00  0.00           C  
HETATM   36  C28 UNL     1      -1.508   0.707  -1.330  1.00  0.00           C  
HETATM   37  O7  UNL     1      -1.469   1.127  -2.640  1.00  0.00           O  
HETATM   38  C29 UNL     1      -0.442   1.433  -0.464  1.00  0.00           C  
HETATM   39  O8  UNL     1       0.490   1.809  -1.426  1.00  0.00           O  
HETATM   40  C30 UNL     1       0.516   3.194  -1.635  1.00  0.00           C  
HETATM   41  C31 UNL     1       0.021   0.431   0.550  1.00  0.00           C  
HETATM   42  C32 UNL     1      -0.778  -0.667  -1.171  1.00  0.00           C  
HETATM   43  H1  UNL     1       0.409  -3.099  -2.838  1.00  0.00           H  
HETATM   44  H2  UNL     1       1.037  -2.614  -4.412  1.00  0.00           H  
HETATM   45  H3  UNL     1       2.117  -2.430  -3.016  1.00  0.00           H  
HETATM   46  H4  UNL     1       1.039  -0.252  -3.808  1.00  0.00           H  
HETATM   47  H5  UNL     1      -0.573  -1.043  -3.529  1.00  0.00           H  
HETATM   48  H6  UNL     1       2.331  -1.162  -1.345  1.00  0.00           H  
HETATM   49  H7  UNL     1       2.328   0.506  -1.682  1.00  0.00           H  
HETATM   50  H8  UNL     1       2.120   2.209   0.402  1.00  0.00           H  
HETATM   51  H9  UNL     1       2.251   1.250   1.865  1.00  0.00           H  
HETATM   52  H10 UNL     1       6.805   3.348   1.586  1.00  0.00           H  
HETATM   53  H11 UNL     1       9.219   2.785   1.269  1.00  0.00           H  
HETATM   54  H12 UNL     1       9.896   0.691   0.312  1.00  0.00           H  
HETATM   55  H13 UNL     1       8.146  -0.950  -0.382  1.00  0.00           H  
HETATM   56  H14 UNL     1       4.885  -0.483  -0.968  1.00  0.00           H  
HETATM   57  H15 UNL     1       5.498  -1.526   0.400  1.00  0.00           H  
HETATM   58  H16 UNL     1       3.046  -1.183   0.936  1.00  0.00           H  
HETATM   59  H17 UNL     1       1.641  -0.935   2.088  1.00  0.00           H  
HETATM   60  H18 UNL     1       1.543  -3.185   1.208  1.00  0.00           H  
HETATM   61  H19 UNL     1       1.357  -2.655  -0.457  1.00  0.00           H  
HETATM   62  H20 UNL     1      -0.289  -2.150   1.935  1.00  0.00           H  
HETATM   63  H21 UNL     1      -0.372  -4.394   1.875  1.00  0.00           H  
HETATM   64  H22 UNL     1      -1.934  -4.885   1.006  1.00  0.00           H  
HETATM   65  H23 UNL     1      -1.888  -3.548   2.182  1.00  0.00           H  
HETATM   66  H24 UNL     1      -1.692  -0.525   2.143  1.00  0.00           H  
HETATM   67  H25 UNL     1      -3.475  -1.819   2.030  1.00  0.00           H  
HETATM   68  H26 UNL     1      -3.389  -2.324   0.414  1.00  0.00           H  
HETATM   69  H27 UNL     1      -5.367  -0.780   1.545  1.00  0.00           H  
HETATM   70  H28 UNL     1      -5.249  -0.690  -1.077  1.00  0.00           H  
HETATM   71  H29 UNL     1      -7.457  -0.741  -0.545  1.00  0.00           H  
HETATM   72  H30 UNL     1      -7.074   0.501  -1.845  1.00  0.00           H  
HETATM   73  H31 UNL     1      -8.148   0.927  -0.502  1.00  0.00           H  
HETATM   74  H32 UNL     1      -4.338   1.102  -2.086  1.00  0.00           H  
HETATM   75  H33 UNL     1      -4.273   2.147  -0.567  1.00  0.00           H  
HETATM   76  H34 UNL     1      -3.270  -0.682  -2.131  1.00  0.00           H  
HETATM   77  H35 UNL     1      -1.942   1.436   1.118  1.00  0.00           H  
HETATM   78  H36 UNL     1      -4.423   1.675   1.442  1.00  0.00           H  
HETATM   79  H37 UNL     1      -3.831   1.317   4.781  1.00  0.00           H  
HETATM   80  H38 UNL     1      -5.137   1.611   3.612  1.00  0.00           H  
HETATM   81  H39 UNL     1      -3.560   2.473   3.469  1.00  0.00           H  
HETATM   82  H40 UNL     1      -2.170   0.774  -3.204  1.00  0.00           H  
HETATM   83  H41 UNL     1      -0.827   2.396  -0.108  1.00  0.00           H  
HETATM   84  H42 UNL     1       1.255   3.482  -2.390  1.00  0.00           H  
HETATM   85  H43 UNL     1       0.606   3.737  -0.671  1.00  0.00           H  
HETATM   86  H44 UNL     1      -0.494   3.461  -2.033  1.00  0.00           H  
HETATM   87  H45 UNL     1      -0.061   0.746   1.587  1.00  0.00           H  
HETATM   88  H46 UNL     1      -1.363  -1.455  -1.690  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   46   47
CONECT    3    4   42
CONECT    4    5   48   49
CONECT    5    6   17   41
CONECT    6    7   50   51
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   11   15
CONECT   11   12   52
CONECT   12   13   13   53
CONECT   13   14   54
CONECT   14   15   15   55
CONECT   15   16
CONECT   16   56   57
CONECT   17   18   58   59
CONECT   18   19   60   61
CONECT   19   20   22   62
CONECT   20   21
CONECT   21   63   64   65
CONECT   22   23   41   42
CONECT   23   24   32   66
CONECT   24   25   67   68
CONECT   25   26   33   69
CONECT   26   27   29   70
CONECT   27   28
CONECT   28   71   72   73
CONECT   29   30   74   75
CONECT   30   31   32   36
CONECT   31   76
CONECT   32   33   77
CONECT   33   34   78
CONECT   34   35
CONECT   35   79   80   81
CONECT   36   37   38   42
CONECT   37   82
CONECT   38   39   41   83
CONECT   39   40
CONECT   40   84   85   86
CONECT   41   87
CONECT   42   88
END

HMDB0248467
     RDKit          3D
Anthranoyllycoctonine
 88 94  0  0  0  0  0  0  0  0999 V2000
    1.0749   -4.1107    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160   -3.0980    1.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2666   -1.8172    0.5409 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890   -1.1701    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425    0.2482   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.5521   -1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7162    0.2803   -0.9575 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094    0.4765   -1.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3664    0.8870   -3.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1206    0.2383   -1.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0734    0.4450   -2.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4230    0.2144   -2.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8202   -0.2324   -1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9001   -0.4517   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5675   -0.2066   -0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6156   -0.4171    0.5943 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185    1.2179    0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510    0.9022    2.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    0.6004    2.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731   -0.5446    3.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260   -0.3032    4.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    0.4004    1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427    1.0302    1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4175    2.0854    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9359    2.0607    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718    1.4217   -1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4743    2.3006   -2.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7650    2.5639   -2.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7302    0.1435   -1.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1008   -0.5697   -0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8964   -1.7469   -0.1483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2052    0.0757    1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3487    1.0225    1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3120    1.5734    2.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5209    1.4822    3.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7138   -1.0568   -0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179   -2.3949   -0.9598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119   -0.2419   -1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068   -1.2097   -1.8536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391   -1.2403   -3.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216    0.6431   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220   -1.1163    0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897   -3.6480   -0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697   -4.9642    0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594   -4.5808    0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5599   -3.5402    1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425   -3.0620    2.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484   -1.3096    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492   -1.7386   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1997   -0.1160   -2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408    1.6063   -1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7694    0.7911   -3.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1817    0.3692   -3.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8628   -0.4358   -0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2424   -0.8052    0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081    0.3938    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139   -1.3013    0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367    2.2309    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216    1.0272    0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7268    1.7734    2.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0628    0.0721    2.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841    1.4269    2.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308    0.1040    4.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977    0.4954    4.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0020   -1.2060    4.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1986    1.5033    2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274    3.0942    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078    2.0279   -0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800    3.0342    0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5589    1.1751   -0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1891    1.5830   -3.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3630    3.0169   -1.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7217    3.2884   -3.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840    0.4170   -2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5099   -0.4998   -2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8372   -1.4835   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597   -0.6450    1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3369    0.6085    0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3429    2.0056    2.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4009    2.0464    4.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7816    0.4374    3.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6110   -2.6710   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1434    0.2712   -2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0864   -1.4723   -3.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456   -0.3089   -3.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5854   -2.0902   -3.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    1.7105   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4565   -1.5693    1.6370 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  5 17  1  0
 17 18  1  0
 18 19  1  0
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 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
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 36 37  1  0
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 38 41  1  0
 36 42  1  0
 42  3  1  0
 41  5  1  0
 15 10  1  0
 41 22  1  0
 42 22  1  0
 32 23  1  0
 33 25  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  4 48  1  0
  4 49  1  0
  6 50  1  0
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 42 88  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
{11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-13-yl}methyl 2-aminobenzoic acid	Generator

Chemical Formula

C₃₂H₄₆N₂O₈

Average Molecular Weight

586.726

Monoisotopic Molecular Weight

586.325416449

IUPAC Name

{11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-aminobenzoate

Traditional Name

{11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-aminobenzoate

CAS Registry Number

Not Available

SMILES

CCN1CC2(COC(=O)C3=CC=CC=C3N)CCC(OC)C34C5CC6C(OC)C5C(O)(CC6OC)C(O)(C(OC)C23)C14

InChI Identifier

InChI=1S/C32H46N2O8/c1-6-34-15-29(16-42-27(35)17-9-7-8-10-20(17)33)12-11-22(39-3)31-19-13-18-21(38-2)14-30(36,23(19)24(18)40-4)32(37,28(31)34)26(41-5)25(29)31/h7-10,18-19,21-26,28,36-37H,6,11-16,33H2,1-5H3

InChI Key

NNDHDYDFEDRMGH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Aconitane-type diterpenoid alkaloids

Alternative Parents

Substituents

Aconitane-type diterpenoid alkaloid
Aminobenzoic acid or derivatives
Benzoate ester
Quinolidine
Benzoic acid or derivatives
Alkaloid or derivatives
Benzoyl
Aniline or substituted anilines
Azepane
Monocyclic benzene moiety
Piperidine
Benzenoid
Cyclic alcohol
Tertiary alcohol
Vinylogous amide
1,2-diol
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Carboxylic acid ester
1,2-aminoalcohol
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Dialkyl ether
Ether
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary amine
Alcohol
Organonitrogen compound
Amine
Organooxygen compound
Organic nitrogen 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	1.48	ALOGPS
logP	0.88	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.22	ChemAxon
pKa (Strongest Basic)	9.7	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	132.94 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	154.84 m³·mol⁻¹	ChemAxon
Polarizability	63.94 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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-2H]-	260.217	30932474
DeepCCS	[M+Na]+	235.641	30932474
AllCCS	[M+H]+	234.0	32859911
AllCCS	[M+H-H2O]+	233.0	32859911
AllCCS	[M+NH4]+	234.9	32859911
AllCCS	[M+Na]+	235.1	32859911
AllCCS	[M-H]-	220.9	32859911
AllCCS	[M+Na-2H]-	223.4	32859911
AllCCS	[M+HCOO]-	226.2	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Inuline,1TMS,isomer #1	CCN1CC2(COC(=O)C3=CC=CC=C3N)CCC(OC)C34C5CC6C(OC)CC(O[Si](C)(C)C)(C5C6OC)C(O)(C(OC)C23)C14	4063.4	Semi standard non polar	33892256
Inuline,1TMS,isomer #1	CCN1CC2(COC(=O)C3=CC=CC=C3N)CCC(OC)C34C5CC6C(OC)CC(O[Si](C)(C)C)(C5C6OC)C(O)(C(OC)C23)C14	4107.7	Standard non polar	33892256
Inuline,1TMS,isomer #1	CCN1CC2(COC(=O)C3=CC=CC=C3N)CCC(OC)C34C5CC6C(OC)CC(O[Si](C)(C)C)(C5C6OC)C(O)(C(OC)C23)C14	5322.1	Standard polar	33892256
Inuline,1TMS,isomer #2	CCN1CC2(COC(=O)C3=CC=CC=C3N)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O[Si](C)(C)C)(C(OC)C23)C14	4105.3	Semi standard non polar	33892256
Inuline,1TMS,isomer #2	CCN1CC2(COC(=O)C3=CC=CC=C3N)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O[Si](C)(C)C)(C(OC)C23)C14	4119.8	Standard non polar	33892256
Inuline,1TMS,isomer #2	CCN1CC2(COC(=O)C3=CC=CC=C3N)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O[Si](C)(C)C)(C(OC)C23)C14	5348.2	Standard polar	33892256
Inuline,1TMS,isomer #3	CCN1CC2(COC(=O)C3=CC=CC=C3N[Si](C)(C)C)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O)(C(OC)C23)C14	4262.2	Semi standard non polar	33892256
Inuline,1TMS,isomer #3	CCN1CC2(COC(=O)C3=CC=CC=C3N[Si](C)(C)C)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O)(C(OC)C23)C14	4193.5	Standard non polar	33892256
Inuline,1TMS,isomer #3	CCN1CC2(COC(=O)C3=CC=CC=C3N[Si](C)(C)C)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O)(C(OC)C23)C14	5352.2	Standard polar	33892256
Inuline,2TMS,isomer #1	CCN1CC2(COC(=O)C3=CC=CC=C3N)CCC(OC)C34C5CC6C(OC)CC(O[Si](C)(C)C)(C5C6OC)C(O[Si](C)(C)C)(C(OC)C23)C14	4012.1	Semi standard non polar	33892256
Inuline,2TMS,isomer #1	CCN1CC2(COC(=O)C3=CC=CC=C3N)CCC(OC)C34C5CC6C(OC)CC(O[Si](C)(C)C)(C5C6OC)C(O[Si](C)(C)C)(C(OC)C23)C14	4017.4	Standard non polar	33892256
Inuline,2TMS,isomer #1	CCN1CC2(COC(=O)C3=CC=CC=C3N)CCC(OC)C34C5CC6C(OC)CC(O[Si](C)(C)C)(C5C6OC)C(O[Si](C)(C)C)(C(OC)C23)C14	5146.7	Standard polar	33892256
Inuline,2TMS,isomer #2	CCN1CC2(COC(=O)C3=CC=CC=C3N[Si](C)(C)C)CCC(OC)C34C5CC6C(OC)CC(O[Si](C)(C)C)(C5C6OC)C(O)(C(OC)C23)C14	4126.4	Semi standard non polar	33892256
Inuline,2TMS,isomer #2	CCN1CC2(COC(=O)C3=CC=CC=C3N[Si](C)(C)C)CCC(OC)C34C5CC6C(OC)CC(O[Si](C)(C)C)(C5C6OC)C(O)(C(OC)C23)C14	4121.1	Standard non polar	33892256
Inuline,2TMS,isomer #2	CCN1CC2(COC(=O)C3=CC=CC=C3N[Si](C)(C)C)CCC(OC)C34C5CC6C(OC)CC(O[Si](C)(C)C)(C5C6OC)C(O)(C(OC)C23)C14	5178.3	Standard polar	33892256
Inuline,2TMS,isomer #3	CCN1CC2(COC(=O)C3=CC=CC=C3N[Si](C)(C)C)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O[Si](C)(C)C)(C(OC)C23)C14	4157.2	Semi standard non polar	33892256
Inuline,2TMS,isomer #3	CCN1CC2(COC(=O)C3=CC=CC=C3N[Si](C)(C)C)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O[Si](C)(C)C)(C(OC)C23)C14	4139.3	Standard non polar	33892256
Inuline,2TMS,isomer #3	CCN1CC2(COC(=O)C3=CC=CC=C3N[Si](C)(C)C)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O[Si](C)(C)C)(C(OC)C23)C14	5200.0	Standard polar	33892256
Inuline,2TMS,isomer #4	CCN1CC2(COC(=O)C3=CC=CC=C3N([Si](C)(C)C)[Si](C)(C)C)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O)(C(OC)C23)C14	4157.1	Semi standard non polar	33892256
Inuline,2TMS,isomer #4	CCN1CC2(COC(=O)C3=CC=CC=C3N([Si](C)(C)C)[Si](C)(C)C)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O)(C(OC)C23)C14	4224.6	Standard non polar	33892256
Inuline,2TMS,isomer #4	CCN1CC2(COC(=O)C3=CC=CC=C3N([Si](C)(C)C)[Si](C)(C)C)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O)(C(OC)C23)C14	5253.7	Standard polar	33892256
Inuline,3TMS,isomer #1	CCN1CC2(COC(=O)C3=CC=CC=C3N[Si](C)(C)C)CCC(OC)C34C5CC6C(OC)CC(O[Si](C)(C)C)(C5C6OC)C(O[Si](C)(C)C)(C(OC)C23)C14	4086.4	Semi standard non polar	33892256
Inuline,3TMS,isomer #1	CCN1CC2(COC(=O)C3=CC=CC=C3N[Si](C)(C)C)CCC(OC)C34C5CC6C(OC)CC(O[Si](C)(C)C)(C5C6OC)C(O[Si](C)(C)C)(C(OC)C23)C14	4052.3	Standard non polar	33892256
Inuline,3TMS,isomer #1	CCN1CC2(COC(=O)C3=CC=CC=C3N[Si](C)(C)C)CCC(OC)C34C5CC6C(OC)CC(O[Si](C)(C)C)(C5C6OC)C(O[Si](C)(C)C)(C(OC)C23)C14	4971.0	Standard polar	33892256
Inuline,3TMS,isomer #2	CCN1CC2(COC(=O)C3=CC=CC=C3N([Si](C)(C)C)[Si](C)(C)C)CCC(OC)C34C5CC6C(OC)CC(O[Si](C)(C)C)(C5C6OC)C(O)(C(OC)C23)C14	4072.9	Semi standard non polar	33892256
Inuline,3TMS,isomer #2	CCN1CC2(COC(=O)C3=CC=CC=C3N([Si](C)(C)C)[Si](C)(C)C)CCC(OC)C34C5CC6C(OC)CC(O[Si](C)(C)C)(C5C6OC)C(O)(C(OC)C23)C14	4137.8	Standard non polar	33892256
Inuline,3TMS,isomer #2	CCN1CC2(COC(=O)C3=CC=CC=C3N([Si](C)(C)C)[Si](C)(C)C)CCC(OC)C34C5CC6C(OC)CC(O[Si](C)(C)C)(C5C6OC)C(O)(C(OC)C23)C14	5021.2	Standard polar	33892256
Inuline,3TMS,isomer #3	CCN1CC2(COC(=O)C3=CC=CC=C3N([Si](C)(C)C)[Si](C)(C)C)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O[Si](C)(C)C)(C(OC)C23)C14	4107.8	Semi standard non polar	33892256
Inuline,3TMS,isomer #3	CCN1CC2(COC(=O)C3=CC=CC=C3N([Si](C)(C)C)[Si](C)(C)C)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O[Si](C)(C)C)(C(OC)C23)C14	4168.1	Standard non polar	33892256
Inuline,3TMS,isomer #3	CCN1CC2(COC(=O)C3=CC=CC=C3N([Si](C)(C)C)[Si](C)(C)C)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O[Si](C)(C)C)(C(OC)C23)C14	5036.5	Standard polar	33892256
Inuline,4TMS,isomer #1	CCN1CC2(COC(=O)C3=CC=CC=C3N([Si](C)(C)C)[Si](C)(C)C)CCC(OC)C34C5CC6C(OC)CC(O[Si](C)(C)C)(C5C6OC)C(O[Si](C)(C)C)(C(OC)C23)C14	4035.3	Semi standard non polar	33892256
Inuline,4TMS,isomer #1	CCN1CC2(COC(=O)C3=CC=CC=C3N([Si](C)(C)C)[Si](C)(C)C)CCC(OC)C34C5CC6C(OC)CC(O[Si](C)(C)C)(C5C6OC)C(O[Si](C)(C)C)(C(OC)C23)C14	4065.7	Standard non polar	33892256
Inuline,4TMS,isomer #1	CCN1CC2(COC(=O)C3=CC=CC=C3N([Si](C)(C)C)[Si](C)(C)C)CCC(OC)C34C5CC6C(OC)CC(O[Si](C)(C)C)(C5C6OC)C(O[Si](C)(C)C)(C(OC)C23)C14	4734.6	Standard polar	33892256
Inuline,1TBDMS,isomer #1	CCN1CC2(COC(=O)C3=CC=CC=C3N)CCC(OC)C34C5CC6C(OC)CC(O[Si](C)(C)C(C)(C)C)(C5C6OC)C(O)(C(OC)C23)C14	4295.4	Semi standard non polar	33892256
Inuline,1TBDMS,isomer #1	CCN1CC2(COC(=O)C3=CC=CC=C3N)CCC(OC)C34C5CC6C(OC)CC(O[Si](C)(C)C(C)(C)C)(C5C6OC)C(O)(C(OC)C23)C14	4344.1	Standard non polar	33892256
Inuline,1TBDMS,isomer #1	CCN1CC2(COC(=O)C3=CC=CC=C3N)CCC(OC)C34C5CC6C(OC)CC(O[Si](C)(C)C(C)(C)C)(C5C6OC)C(O)(C(OC)C23)C14	5398.6	Standard polar	33892256
Inuline,1TBDMS,isomer #2	CCN1CC2(COC(=O)C3=CC=CC=C3N)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O[Si](C)(C)C(C)(C)C)(C(OC)C23)C14	4341.8	Semi standard non polar	33892256
Inuline,1TBDMS,isomer #2	CCN1CC2(COC(=O)C3=CC=CC=C3N)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O[Si](C)(C)C(C)(C)C)(C(OC)C23)C14	4348.6	Standard non polar	33892256
Inuline,1TBDMS,isomer #2	CCN1CC2(COC(=O)C3=CC=CC=C3N)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O[Si](C)(C)C(C)(C)C)(C(OC)C23)C14	5423.7	Standard polar	33892256
Inuline,1TBDMS,isomer #3	CCN1CC2(COC(=O)C3=CC=CC=C3N[Si](C)(C)C(C)(C)C)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O)(C(OC)C23)C14	4477.2	Semi standard non polar	33892256
Inuline,1TBDMS,isomer #3	CCN1CC2(COC(=O)C3=CC=CC=C3N[Si](C)(C)C(C)(C)C)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O)(C(OC)C23)C14	4402.3	Standard non polar	33892256
Inuline,1TBDMS,isomer #3	CCN1CC2(COC(=O)C3=CC=CC=C3N[Si](C)(C)C(C)(C)C)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O)(C(OC)C23)C14	5453.0	Standard polar	33892256
Inuline,2TBDMS,isomer #1	CCN1CC2(COC(=O)C3=CC=CC=C3N)CCC(OC)C34C5CC6C(OC)CC(O[Si](C)(C)C(C)(C)C)(C5C6OC)C(O[Si](C)(C)C(C)(C)C)(C(OC)C23)C14	4459.1	Semi standard non polar	33892256
Inuline,2TBDMS,isomer #1	CCN1CC2(COC(=O)C3=CC=CC=C3N)CCC(OC)C34C5CC6C(OC)CC(O[Si](C)(C)C(C)(C)C)(C5C6OC)C(O[Si](C)(C)C(C)(C)C)(C(OC)C23)C14	4476.4	Standard non polar	33892256
Inuline,2TBDMS,isomer #1	CCN1CC2(COC(=O)C3=CC=CC=C3N)CCC(OC)C34C5CC6C(OC)CC(O[Si](C)(C)C(C)(C)C)(C5C6OC)C(O[Si](C)(C)C(C)(C)C)(C(OC)C23)C14	5260.9	Standard polar	33892256
Inuline,2TBDMS,isomer #2	CCN1CC2(COC(=O)C3=CC=CC=C3N[Si](C)(C)C(C)(C)C)CCC(OC)C34C5CC6C(OC)CC(O[Si](C)(C)C(C)(C)C)(C5C6OC)C(O)(C(OC)C23)C14	4516.4	Semi standard non polar	33892256
Inuline,2TBDMS,isomer #2	CCN1CC2(COC(=O)C3=CC=CC=C3N[Si](C)(C)C(C)(C)C)CCC(OC)C34C5CC6C(OC)CC(O[Si](C)(C)C(C)(C)C)(C5C6OC)C(O)(C(OC)C23)C14	4553.0	Standard non polar	33892256
Inuline,2TBDMS,isomer #2	CCN1CC2(COC(=O)C3=CC=CC=C3N[Si](C)(C)C(C)(C)C)CCC(OC)C34C5CC6C(OC)CC(O[Si](C)(C)C(C)(C)C)(C5C6OC)C(O)(C(OC)C23)C14	5322.2	Standard polar	33892256
Inuline,2TBDMS,isomer #3	CCN1CC2(COC(=O)C3=CC=CC=C3N[Si](C)(C)C(C)(C)C)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O[Si](C)(C)C(C)(C)C)(C(OC)C23)C14	4552.4	Semi standard non polar	33892256
Inuline,2TBDMS,isomer #3	CCN1CC2(COC(=O)C3=CC=CC=C3N[Si](C)(C)C(C)(C)C)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O[Si](C)(C)C(C)(C)C)(C(OC)C23)C14	4562.2	Standard non polar	33892256
Inuline,2TBDMS,isomer #3	CCN1CC2(COC(=O)C3=CC=CC=C3N[Si](C)(C)C(C)(C)C)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O[Si](C)(C)C(C)(C)C)(C(OC)C23)C14	5339.7	Standard polar	33892256
Inuline,2TBDMS,isomer #4	CCN1CC2(COC(=O)C3=CC=CC=C3N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O)(C(OC)C23)C14	4557.7	Semi standard non polar	33892256
Inuline,2TBDMS,isomer #4	CCN1CC2(COC(=O)C3=CC=CC=C3N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O)(C(OC)C23)C14	4645.7	Standard non polar	33892256
Inuline,2TBDMS,isomer #4	CCN1CC2(COC(=O)C3=CC=CC=C3N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O)(C(OC)C23)C14	5383.1	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Inuline 6V, Positive-QTOF	splash10-000i-0000090000-5d9609b881d592ca795d	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inuline 10V, Positive-QTOF	splash10-000i-0100090000-38ed0be4fe1aece5f430	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inuline 20V, Positive-QTOF	splash10-000i-0100190000-7df5a467670eb60fe911	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inuline 40V, Positive-QTOF	splash10-0fy6-6500940000-57d95aee0393886d401f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inuline 10V, Negative-QTOF	splash10-000i-0000090000-be4abcd9dfce60fb14bb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inuline 20V, Negative-QTOF	splash10-000l-5100490000-6dacd81de76c302dd01b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inuline 40V, Negative-QTOF	splash10-0006-9100030000-85e43ed7cb1b2b307080	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

3800367

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 Inuline (HMDB0248466)

MOL for HMDB0248466 (Inuline)

3D MOL for HMDB0248466 (Inuline)

3D SDF for HMDB0248466 (Inuline)

3D-SDF for HMDB0248466 (Inuline)

PDB for HMDB0248466 (Inuline)

3D PDB for HMDB0248466 (Inuline)

SMILES for HMDB0248466 (Inuline)

INCHI for HMDB0248466 (Inuline)

Structure for HMDB0248466 (Inuline)

3D Structure for HMDB0248466 (Inuline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra