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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:11:46 UTC

Update Date

2021-09-26 22:59:12 UTC

HMDB ID

HMDB0248749

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Avridine

Description

2-{[3-(dioctadecylamino)propyl](2-hydroxyethyl)amino}ethan-1-ol belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom. Based on a literature review a significant number of articles have been published on 2-{[3-(dioctadecylamino)propyl](2-hydroxyethyl)amino}ethan-1-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Avridine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Avridine 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


  Mrv1652309112104122D          

 47 46  0  0  0  0            999 V2000
   20.3230   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7520   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4664   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1809   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8954   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6099   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3243   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0388   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7533   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4677   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1822   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8967   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6112   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3256   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0401   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7546   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4690   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1835   12.5585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.8980   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6124   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3269   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0414   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7559   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4703   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1848   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8993   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6137   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3282   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0427   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7572   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4716   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1861   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9006   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6150   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3295   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.0440   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1835   13.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4690   13.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4690   14.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7546   15.0335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.0401   14.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0401   13.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3256   13.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7546   15.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0401   16.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0401   17.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 19 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 41 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END

HMDB0248749
     RDKit          3D
Avridine
137136  0  0  0  0  0  0  0  0999 V2000
   -4.6162    2.7941    6.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9508    3.2393    5.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1768    2.1259    4.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0688    0.9733    4.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4426   -0.1671    3.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8508   -0.0493    2.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6638    0.2774    1.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3029    1.5798    1.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584    2.6664    1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215    4.0229    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8218    4.0076   -0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2139    3.7170   -1.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081    4.7231   -2.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6984    4.3007   -3.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868    3.0495   -3.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609    3.2253   -2.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232    1.9587   -2.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987    0.8595   -2.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570   -0.4212   -2.3091 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1730   -0.9527   -3.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1032   -1.9843   -4.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5754   -1.4630   -4.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2799   -2.6160   -4.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481   -2.6376   -5.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8692   -2.5360   -4.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1366   -3.5750   -3.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3757   -3.5888   -2.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7433   -2.3875   -1.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457   -2.5102    0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5929   -1.3798    1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645   -1.3998    2.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5914   -1.1422    2.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430    0.2598    2.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8014    0.6247    2.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6709    2.0805    1.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449    2.5016    1.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0438    3.9378    1.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444   -1.2248   -1.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188   -2.6231   -1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793   -3.2402    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572   -4.5793    0.3259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745   -5.1945    1.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7364   -5.4554    1.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5104   -4.2751    1.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626   -5.3967   -0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6372   -6.7985   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0303   -7.6359    0.1398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0672    1.9935    7.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6753    2.4929    6.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6270    3.6850    7.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807    4.0034    5.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6702    3.7458    5.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725    1.8201    5.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6928    2.5260    4.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3769    0.5530    5.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9914    1.2876    4.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446   -0.5620    4.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1816   -1.0376    3.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8921    0.5907    2.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3814   -1.0753    2.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0108    0.0141    0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4401   -0.5678    1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7621    1.5264    0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0888    1.7966    1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6464    2.3926    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957    2.6769    1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4773    4.2675    1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1216    4.7737    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7170    3.3638   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2602    5.0522   -0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8185    2.6714   -1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0507    3.7377   -2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7464    5.6806   -2.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724    4.9162   -1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5586    4.2234   -4.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186    5.1307   -3.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4373    2.1549   -3.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6122    2.8880   -4.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080    4.0994   -3.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523    3.4266   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    1.7716   -3.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2746    2.1734   -2.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3445    1.0721   -1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    0.6423   -2.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1348   -0.1789   -4.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831   -1.3750   -3.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8180   -2.2059   -5.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -2.9616   -3.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971   -0.5677   -4.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309   -1.2326   -3.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205   -2.8725   -5.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9873   -3.5129   -4.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -1.9116   -6.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7905   -3.6239   -5.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7520   -2.6056   -5.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0608   -1.5270   -3.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8931   -4.5739   -3.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2362   -3.6809   -3.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3006   -3.7120   -2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7528   -4.4713   -1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4498   -1.4405   -1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8337   -2.4041   -1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1892   -3.4972    0.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9549   -2.3097    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2386   -0.4432    0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6835   -1.4042    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3703   -2.3084    2.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5720   -0.5598    2.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2267   -1.3831    3.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0702   -1.8561    1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084    0.9535    2.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4430    0.3506    0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750   -0.0375    1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332    0.7146    3.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718    2.0779    0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137    2.6925    2.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585    1.8614    1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0554    2.3291    3.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7285    4.3839    2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3499    4.0406    0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9952    4.5003    1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842   -1.2380   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622   -0.7392   -0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539   -3.2340   -1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3715   -2.8005   -1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3691   -3.1018    0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308   -2.5923    0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773   -6.1385    1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013   -4.5283    2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535   -6.2179    0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237   -5.8536    2.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1649   -3.5991    2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8183   -4.9200   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637   -5.3422   -1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450   -7.2485   -1.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520   -6.8559   -0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073   -8.3408    0.5474 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 19 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 41 45  1  0
 45 46  1  0
 46 47  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  0
  6 60  1  0
  7 61  1  0
  7 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
  9 66  1  0
 10 67  1  0
 10 68  1  0
 11 69  1  0
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 27 99  1  0
 27100  1  0
 28101  1  0
 28102  1  0
 29103  1  0
 29104  1  0
 30105  1  0
 30106  1  0
 31107  1  0
 31108  1  0
 32109  1  0
 32110  1  0
 33111  1  0
 33112  1  0
 34113  1  0
 34114  1  0
 35115  1  0
 35116  1  0
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 37119  1  0
 37120  1  0
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 38122  1  0
 38123  1  0
 39124  1  0
 39125  1  0
 40126  1  0
 40127  1  0
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 43131  1  0
 44132  1  0
 45133  1  0
 45134  1  0
 46135  1  0
 46136  1  0
 47137  1  0
M  END


  Mrv1652309112104122D          

 47 46  0  0  0  0            999 V2000
   20.3230   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7520   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4664   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1809   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8954   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6099   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3243   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0388   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7533   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4677   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1822   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8967   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6112   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3256   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0401   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7546   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4690   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1835   12.5585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.8980   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6124   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3269   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0414   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7559   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4703   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1848   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8993   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6137   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3282   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0427   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7572   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4716   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1861   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9006   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6150   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3295   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.0440   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1835   13.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4690   13.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4690   14.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7546   15.0335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.0401   14.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0401   13.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3256   13.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7546   15.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0401   16.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0401   17.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 19 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 41 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248749

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CCCN(CCO)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C43H90N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-44(38-35-39-45(40-42-46)41-43-47)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h46-47H,3-43H2,1-2H3

> <INCHI_KEY>
WXNRAKRZUCLRBP-UHFFFAOYSA-N

> <FORMULA>
C43H90N2O2

> <MOLECULAR_WEIGHT>
667.205

> <EXACT_MASS>
666.700230146

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
95.29900038869101

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[3-(dioctadecylamino)propyl](2-hydroxyethyl)amino}ethan-1-ol

> <ALOGPS_LOGP>
9.75

> <JCHEM_LOGP>
13.984290352333336

> <ALOGPS_LOGS>
-7.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.894423890436808

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.292023830806702

> <JCHEM_PKA_STRONGEST_BASIC>
10.462437193513463

> <JCHEM_POLAR_SURFACE_AREA>
46.94

> <JCHEM_REFRACTIVITY>
212.03239999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.77e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
avridine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248749
     RDKit          3D
Avridine
137136  0  0  0  0  0  0  0  0999 V2000
   -4.6162    2.7941    6.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9508    3.2393    5.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1768    2.1259    4.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0688    0.9733    4.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4426   -0.1671    3.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8508   -0.0493    2.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6638    0.2774    1.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3029    1.5798    1.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584    2.6664    1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215    4.0229    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8218    4.0076   -0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2139    3.7170   -1.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081    4.7231   -2.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6984    4.3007   -3.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868    3.0495   -3.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609    3.2253   -2.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232    1.9587   -2.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987    0.8595   -2.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570   -0.4212   -2.3091 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1730   -0.9527   -3.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1032   -1.9843   -4.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5754   -1.4630   -4.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2799   -2.6160   -4.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481   -2.6376   -5.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8692   -2.5360   -4.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1366   -3.5750   -3.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3757   -3.5888   -2.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7433   -2.3875   -1.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457   -2.5102    0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5929   -1.3798    1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645   -1.3998    2.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5914   -1.1422    2.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430    0.2598    2.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8014    0.6247    2.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6709    2.0805    1.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449    2.5016    1.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0438    3.9378    1.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444   -1.2248   -1.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188   -2.6231   -1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793   -3.2402    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572   -4.5793    0.3259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745   -5.1945    1.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7364   -5.4554    1.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5104   -4.2751    1.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626   -5.3967   -0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6372   -6.7985   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0303   -7.6359    0.1398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0672    1.9935    7.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6753    2.4929    6.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6270    3.6850    7.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807    4.0034    5.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6702    3.7458    5.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725    1.8201    5.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6928    2.5260    4.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3769    0.5530    5.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9914    1.2876    4.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446   -0.5620    4.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1816   -1.0376    3.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8921    0.5907    2.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3814   -1.0753    2.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0108    0.0141    0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7621    1.5264    0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4773    4.2675    1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0507    3.7377   -2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5073   -8.3408    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
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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      37.936  23.443   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      39.270  22.673   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      40.604  23.443   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      41.937  22.673   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      43.271  23.443   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      44.605  22.673   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      45.938  23.443   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      47.272  22.673   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      48.606  23.443   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      49.939  22.673   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      51.273  23.443   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      52.607  22.673   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      53.940  23.443   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      55.274  22.673   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      56.608  23.443   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      57.942  22.673   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      59.275  23.443   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      60.609  22.673   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      61.943  23.443   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      63.276  22.673   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      64.610  23.443   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      65.944  22.673   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      67.277  23.443   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      68.611  22.673   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      69.945  23.443   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      71.278  22.673   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      72.612  23.443   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      73.946  22.673   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      75.279  23.443   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      76.613  22.673   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      77.947  23.443   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      79.280  22.673   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      80.614  23.443   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      81.948  22.673   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      83.281  23.443   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      84.615  22.673   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      85.949  23.443   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      61.943  24.983   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      60.609  25.753   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      60.609  27.293   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      59.275  28.063   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      57.942  27.293   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      57.942  25.753   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      56.608  24.983   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      59.275  29.603   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      57.942  30.373   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      57.942  31.913   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   38                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   19   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   45                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   41   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   92    0
END

COMPND    HMDB0248749
HETATM    1  C1  UNL     1      -4.616   2.794   6.944  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.951   3.239   5.670  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.177   2.126   4.980  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.069   0.973   4.627  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.443  -0.167   3.939  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.851  -0.049   2.602  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.664   0.277   1.427  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.303   1.580   1.222  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.258   2.666   1.059  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.921   4.023   0.859  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.822   4.008  -0.336  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.214   3.717  -1.644  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.208   4.723  -2.156  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.698   4.301  -3.506  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.887   3.049  -3.540  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.561   3.225  -2.809  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.223   1.959  -2.899  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.399   0.859  -2.155  1.00  0.00           C  
HETATM   19  N1  UNL     1       0.357  -0.421  -2.309  1.00  0.00           N  
HETATM   20  C19 UNL     1       0.173  -0.953  -3.580  1.00  0.00           C  
HETATM   21  C20 UNL     1       1.103  -1.984  -4.057  1.00  0.00           C  
HETATM   22  C21 UNL     1       2.575  -1.463  -4.141  1.00  0.00           C  
HETATM   23  C22 UNL     1       3.280  -2.616  -4.755  1.00  0.00           C  
HETATM   24  C23 UNL     1       4.648  -2.638  -5.123  1.00  0.00           C  
HETATM   25  C24 UNL     1       5.869  -2.536  -4.354  1.00  0.00           C  
HETATM   26  C25 UNL     1       6.137  -3.575  -3.327  1.00  0.00           C  
HETATM   27  C26 UNL     1       5.376  -3.589  -2.055  1.00  0.00           C  
HETATM   28  C27 UNL     1       5.743  -2.388  -1.195  1.00  0.00           C  
HETATM   29  C28 UNL     1       5.046  -2.510   0.140  1.00  0.00           C  
HETATM   30  C29 UNL     1       5.593  -1.380   1.024  1.00  0.00           C  
HETATM   31  C30 UNL     1       5.065  -1.400   2.398  1.00  0.00           C  
HETATM   32  C31 UNL     1       3.591  -1.142   2.561  1.00  0.00           C  
HETATM   33  C32 UNL     1       3.243   0.260   2.099  1.00  0.00           C  
HETATM   34  C33 UNL     1       1.801   0.625   2.282  1.00  0.00           C  
HETATM   35  C34 UNL     1       1.671   2.081   1.795  1.00  0.00           C  
HETATM   36  C35 UNL     1       0.245   2.502   1.969  1.00  0.00           C  
HETATM   37  C36 UNL     1       0.044   3.938   1.534  1.00  0.00           C  
HETATM   38  C37 UNL     1      -0.144  -1.225  -1.239  1.00  0.00           C  
HETATM   39  C38 UNL     1       0.319  -2.623  -1.114  1.00  0.00           C  
HETATM   40  C39 UNL     1      -0.279  -3.240   0.183  1.00  0.00           C  
HETATM   41  N2  UNL     1       0.157  -4.579   0.326  1.00  0.00           N  
HETATM   42  C40 UNL     1      -0.274  -5.195   1.526  1.00  0.00           C  
HETATM   43  C41 UNL     1      -1.736  -5.455   1.673  1.00  0.00           C  
HETATM   44  O1  UNL     1      -2.510  -4.275   1.624  1.00  0.00           O  
HETATM   45  C42 UNL     1       0.163  -5.397  -0.808  1.00  0.00           C  
HETATM   46  C43 UNL     1       0.637  -6.798  -0.703  1.00  0.00           C  
HETATM   47  O2  UNL     1      -0.030  -7.636   0.140  1.00  0.00           O  
HETATM   48  H1  UNL     1      -4.067   1.993   7.457  1.00  0.00           H  
HETATM   49  H2  UNL     1      -5.675   2.493   6.765  1.00  0.00           H  
HETATM   50  H3  UNL     1      -4.627   3.685   7.636  1.00  0.00           H  
HETATM   51  H4  UNL     1      -3.181   4.003   5.943  1.00  0.00           H  
HETATM   52  H5  UNL     1      -4.670   3.746   5.002  1.00  0.00           H  
HETATM   53  H6  UNL     1      -2.372   1.820   5.697  1.00  0.00           H  
HETATM   54  H7  UNL     1      -2.693   2.526   4.104  1.00  0.00           H  
HETATM   55  H8  UNL     1      -4.377   0.553   5.662  1.00  0.00           H  
HETATM   56  H9  UNL     1      -4.991   1.288   4.111  1.00  0.00           H  
HETATM   57  H10 UNL     1      -2.645  -0.562   4.682  1.00  0.00           H  
HETATM   58  H11 UNL     1      -4.182  -1.038   3.990  1.00  0.00           H  
HETATM   59  H12 UNL     1      -1.892   0.591   2.633  1.00  0.00           H  
HETATM   60  H13 UNL     1      -2.381  -1.075   2.380  1.00  0.00           H  
HETATM   61  H14 UNL     1      -3.011   0.014   0.515  1.00  0.00           H  
HETATM   62  H15 UNL     1      -4.440  -0.568   1.343  1.00  0.00           H  
HETATM   63  H16 UNL     1      -4.762   1.526   0.156  1.00  0.00           H  
HETATM   64  H17 UNL     1      -5.089   1.797   1.933  1.00  0.00           H  
HETATM   65  H18 UNL     1      -2.646   2.393   0.173  1.00  0.00           H  
HETATM   66  H19 UNL     1      -2.596   2.677   1.909  1.00  0.00           H  
HETATM   67  H20 UNL     1      -4.477   4.268   1.787  1.00  0.00           H  
HETATM   68  H21 UNL     1      -3.122   4.774   0.749  1.00  0.00           H  
HETATM   69  H22 UNL     1      -5.717   3.364  -0.192  1.00  0.00           H  
HETATM   70  H23 UNL     1      -5.260   5.052  -0.405  1.00  0.00           H  
HETATM   71  H24 UNL     1      -3.819   2.671  -1.737  1.00  0.00           H  
HETATM   72  H25 UNL     1      -5.051   3.738  -2.405  1.00  0.00           H  
HETATM   73  H26 UNL     1      -3.746   5.681  -2.305  1.00  0.00           H  
HETATM   74  H27 UNL     1      -2.372   4.916  -1.454  1.00  0.00           H  
HETATM   75  H28 UNL     1      -3.559   4.223  -4.204  1.00  0.00           H  
HETATM   76  H29 UNL     1      -2.019   5.131  -3.845  1.00  0.00           H  
HETATM   77  H30 UNL     1      -2.437   2.155  -3.248  1.00  0.00           H  
HETATM   78  H31 UNL     1      -1.612   2.888  -4.627  1.00  0.00           H  
HETATM   79  H32 UNL     1      -0.008   4.099  -3.219  1.00  0.00           H  
HETATM   80  H33 UNL     1      -0.752   3.427  -1.730  1.00  0.00           H  
HETATM   81  H34 UNL     1       0.383   1.772  -3.984  1.00  0.00           H  
HETATM   82  H35 UNL     1       1.275   2.173  -2.523  1.00  0.00           H  
HETATM   83  H36 UNL     1      -0.344   1.072  -1.069  1.00  0.00           H  
HETATM   84  H37 UNL     1      -1.430   0.642  -2.416  1.00  0.00           H  
HETATM   85  H38 UNL     1       0.135  -0.179  -4.407  1.00  0.00           H  
HETATM   86  H39 UNL     1      -0.883  -1.375  -3.621  1.00  0.00           H  
HETATM   87  H40 UNL     1       0.818  -2.206  -5.148  1.00  0.00           H  
HETATM   88  H41 UNL     1       1.118  -2.962  -3.595  1.00  0.00           H  
HETATM   89  H42 UNL     1       2.497  -0.568  -4.791  1.00  0.00           H  
HETATM   90  H43 UNL     1       2.831  -1.233  -3.109  1.00  0.00           H  
HETATM   91  H44 UNL     1       2.621  -2.872  -5.674  1.00  0.00           H  
HETATM   92  H45 UNL     1       2.987  -3.513  -4.093  1.00  0.00           H  
HETATM   93  H46 UNL     1       4.762  -1.912  -6.050  1.00  0.00           H  
HETATM   94  H47 UNL     1       4.790  -3.624  -5.753  1.00  0.00           H  
HETATM   95  H48 UNL     1       6.752  -2.606  -5.076  1.00  0.00           H  
HETATM   96  H49 UNL     1       6.061  -1.527  -3.888  1.00  0.00           H  
HETATM   97  H50 UNL     1       5.893  -4.574  -3.831  1.00  0.00           H  
HETATM   98  H51 UNL     1       7.236  -3.681  -3.105  1.00  0.00           H  
HETATM   99  H52 UNL     1       4.301  -3.712  -2.134  1.00  0.00           H  
HETATM  100  H53 UNL     1       5.753  -4.471  -1.473  1.00  0.00           H  
HETATM  101  H54 UNL     1       5.450  -1.440  -1.688  1.00  0.00           H  
HETATM  102  H55 UNL     1       6.834  -2.404  -1.029  1.00  0.00           H  
HETATM  103  H56 UNL     1       5.189  -3.497   0.587  1.00  0.00           H  
HETATM  104  H57 UNL     1       3.955  -2.310   0.072  1.00  0.00           H  
HETATM  105  H58 UNL     1       5.239  -0.443   0.532  1.00  0.00           H  
HETATM  106  H59 UNL     1       6.684  -1.404   0.936  1.00  0.00           H  
HETATM  107  H60 UNL     1       5.370  -2.308   2.983  1.00  0.00           H  
HETATM  108  H61 UNL     1       5.572  -0.560   2.965  1.00  0.00           H  
HETATM  109  H62 UNL     1       3.227  -1.383   3.559  1.00  0.00           H  
HETATM  110  H63 UNL     1       3.070  -1.856   1.853  1.00  0.00           H  
HETATM  111  H64 UNL     1       3.908   0.954   2.637  1.00  0.00           H  
HETATM  112  H65 UNL     1       3.443   0.351   0.994  1.00  0.00           H  
HETATM  113  H66 UNL     1       1.075  -0.038   1.829  1.00  0.00           H  
HETATM  114  H67 UNL     1       1.633   0.715   3.394  1.00  0.00           H  
HETATM  115  H68 UNL     1       1.972   2.078   0.708  1.00  0.00           H  
HETATM  116  H69 UNL     1       2.414   2.692   2.323  1.00  0.00           H  
HETATM  117  H70 UNL     1      -0.359   1.861   1.278  1.00  0.00           H  
HETATM  118  H71 UNL     1      -0.055   2.329   3.010  1.00  0.00           H  
HETATM  119  H72 UNL     1      -0.728   4.384   2.207  1.00  0.00           H  
HETATM  120  H73 UNL     1      -0.350   4.041   0.518  1.00  0.00           H  
HETATM  121  H74 UNL     1       0.995   4.500   1.708  1.00  0.00           H  
HETATM  122  H75 UNL     1      -1.284  -1.238  -1.237  1.00  0.00           H  
HETATM  123  H76 UNL     1       0.062  -0.739  -0.227  1.00  0.00           H  
HETATM  124  H77 UNL     1      -0.254  -3.234  -1.896  1.00  0.00           H  
HETATM  125  H78 UNL     1       1.371  -2.800  -1.217  1.00  0.00           H  
HETATM  126  H79 UNL     1      -1.369  -3.102   0.040  1.00  0.00           H  
HETATM  127  H80 UNL     1       0.131  -2.592   0.988  1.00  0.00           H  
HETATM  128  H81 UNL     1       0.277  -6.138   1.782  1.00  0.00           H  
HETATM  129  H82 UNL     1      -0.001  -4.528   2.416  1.00  0.00           H  
HETATM  130  H83 UNL     1      -2.153  -6.218   0.998  1.00  0.00           H  
HETATM  131  H84 UNL     1      -1.924  -5.854   2.704  1.00  0.00           H  
HETATM  132  H85 UNL     1      -2.165  -3.599   2.245  1.00  0.00           H  
HETATM  133  H86 UNL     1       0.818  -4.920  -1.612  1.00  0.00           H  
HETATM  134  H87 UNL     1      -0.864  -5.342  -1.282  1.00  0.00           H  
HETATM  135  H88 UNL     1       0.545  -7.248  -1.738  1.00  0.00           H  
HETATM  136  H89 UNL     1       1.752  -6.856  -0.514  1.00  0.00           H  
HETATM  137  H90 UNL     1       0.507  -8.341   0.547  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3   51   52
CONECT    3    4   53   54
CONECT    4    5   55   56
CONECT    5    6   57   58
CONECT    6    7   59   60
CONECT    7    8   61   62
CONECT    8    9   63   64
CONECT    9   10   65   66
CONECT   10   11   67   68
CONECT   11   12   69   70
CONECT   12   13   71   72
CONECT   13   14   73   74
CONECT   14   15   75   76
CONECT   15   16   77   78
CONECT   16   17   79   80
CONECT   17   18   81   82
CONECT   18   19   83   84
CONECT   19   20   38
CONECT   20   21   85   86
CONECT   21   22   87   88
CONECT   22   23   89   90
CONECT   23   24   91   92
CONECT   24   25   93   94
CONECT   25   26   95   96
CONECT   26   27   97   98
CONECT   27   28   99  100
CONECT   28   29  101  102
CONECT   29   30  103  104
CONECT   30   31  105  106
CONECT   31   32  107  108
CONECT   32   33  109  110
CONECT   33   34  111  112
CONECT   34   35  113  114
CONECT   35   36  115  116
CONECT   36   37  117  118
CONECT   37  119  120  121
CONECT   38   39  122  123
CONECT   39   40  124  125
CONECT   40   41  126  127
CONECT   41   42   45
CONECT   42   43  128  129
CONECT   43   44  130  131
CONECT   44  132
CONECT   45   46  133  134
CONECT   46   47  135  136
CONECT   47  137
END

HMDB0248749
     RDKit          3D
Avridine
137136  0  0  0  0  0  0  0  0999 V2000
   -4.6162    2.7941    6.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9508    3.2393    5.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1768    2.1259    4.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0688    0.9733    4.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4426   -0.1671    3.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8508   -0.0493    2.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6638    0.2774    1.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3029    1.5798    1.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584    2.6664    1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215    4.0229    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8218    4.0076   -0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2139    3.7170   -1.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081    4.7231   -2.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6984    4.3007   -3.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868    3.0495   -3.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609    3.2253   -2.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232    1.9587   -2.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987    0.8595   -2.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570   -0.4212   -2.3091 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1730   -0.9527   -3.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1032   -1.9843   -4.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5754   -1.4630   -4.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2799   -2.6160   -4.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481   -2.6376   -5.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8692   -2.5360   -4.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1366   -3.5750   -3.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3757   -3.5888   -2.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7433   -2.3875   -1.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457   -2.5102    0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5929   -1.3798    1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645   -1.3998    2.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5914   -1.1422    2.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430    0.2598    2.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8014    0.6247    2.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6709    2.0805    1.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449    2.5016    1.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0438    3.9378    1.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444   -1.2248   -1.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188   -2.6231   -1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793   -3.2402    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572   -4.5793    0.3259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745   -5.1945    1.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7364   -5.4554    1.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5104   -4.2751    1.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626   -5.3967   -0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6372   -6.7985   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0303   -7.6359    0.1398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0672    1.9935    7.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6753    2.4929    6.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6270    3.6850    7.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807    4.0034    5.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6702    3.7458    5.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725    1.8201    5.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6928    2.5260    4.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3769    0.5530    5.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9914    1.2876    4.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446   -0.5620    4.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1816   -1.0376    3.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8921    0.5907    2.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3814   -1.0753    2.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0108    0.0141    0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4401   -0.5678    1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7621    1.5264    0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0888    1.7966    1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6464    2.3926    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957    2.6769    1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4773    4.2675    1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1216    4.7737    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7170    3.3638   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2602    5.0522   -0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8185    2.6714   -1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N,N-Dioctyldecyl-n',N-bis(2-hydroxyethyl)propanediamine	MeSH
Avridine phosphate (2:1)	MeSH

Chemical Formula

C₄₃H₉₀N₂O₂

Average Molecular Weight

667.205

Monoisotopic Molecular Weight

666.700230146

IUPAC Name

2-{[3-(dioctadecylamino)propyl](2-hydroxyethyl)amino}ethan-1-ol

Traditional Name

avridine

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CCCN(CCO)CCO

InChI Identifier

InChI=1S/C43H90N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-44(38-35-39-45(40-42-46)41-43-47)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h46-47H,3-43H2,1-2H3

InChI Key

WXNRAKRZUCLRBP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

1,2-aminoalcohols

Alternative Parents

Substituents

Tertiary aliphatic amine
Tertiary amine
1,2-aminoalcohol
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	9.75	ALOGPS
logP	13.98	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	15.29	ChemAxon
pKa (Strongest Basic)	10.46	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	46.94 Å²	ChemAxon
Rotatable Bond Count	42	ChemAxon
Refractivity	212.03 m³·mol⁻¹	ChemAxon
Polarizability	95.3 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	264.887	30932474
DeepCCS	[M-H]-	261.769	30932474
DeepCCS	[M-2H]-	296.945	30932474
DeepCCS	[M+Na]+	272.472	30932474
AllCCS	[M+H]+	285.9	32859911
AllCCS	[M+H-H2O]+	285.6	32859911
AllCCS	[M+NH4]+	286.1	32859911
AllCCS	[M+Na]+	286.1	32859911
AllCCS	[M-H]-	278.9	32859911
AllCCS	[M+Na-2H]-	283.3	32859911
AllCCS	[M+HCOO]-	288.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Avridine	CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CCCN(CCO)CCO	3199.0	Standard polar	33892256
Avridine	CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CCCN(CCO)CCO	4532.2	Standard non polar	33892256
Avridine	CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CCCN(CCO)CCO	4895.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Avridine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avridine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avridine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avridine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	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 - Avridine 10V, Positive-QTOF	splash10-014i-2000009000-fe5a5bfd85d187a75e0b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avridine 20V, Positive-QTOF	splash10-0avi-9100027000-801c5540a1478daf1cce	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avridine 40V, Positive-QTOF	splash10-0a4m-9500000000-06ffce606b1957ee42c3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avridine 10V, Negative-QTOF	splash10-01b9-0000009000-36d7f908aa310b37d3b5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avridine 20V, Negative-QTOF	splash10-00xr-0000009000-07b2d8eece86602050e9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avridine 40V, Negative-QTOF	splash10-0fka-4022096000-230564f7ccbb4618b2c9	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

34127

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

37186

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 Avridine (HMDB0248749)

MOL for HMDB0248749 (Avridine)

3D MOL for HMDB0248749 (Avridine)

3D SDF for HMDB0248749 (Avridine)

3D-SDF for HMDB0248749 (Avridine)

PDB for HMDB0248749 (Avridine)

3D PDB for HMDB0248749 (Avridine)

SMILES for HMDB0248749 (Avridine)

INCHI for HMDB0248749 (Avridine)

Structure for HMDB0248749 (Avridine)

3D Structure for HMDB0248749 (Avridine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra