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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:36:19 UTC

Update Date

2021-09-26 22:58:33 UTC

HMDB ID

HMDB0248328

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Aminopentol

Description

Aminopentol, also known as AP1 metabolite, 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 very few articles have been published on Aminopentol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Aminopentol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Aminopentol 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


  Mrv1652309112103362D          

 28 27  0  0  0  0            999 V2000
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    4.8908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.9533    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
  5  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
 10 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
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
 18 25  1  0  0  0  0
 13 26  1  0  0  0  0
  8 27  1  0  0  0  0
  7 28  1  0  0  0  0
M  END

HMDB0248328
     RDKit          3D
Aminopentol
 75 74  0  0  0  0  0  0  0  0999 V2000
   -7.1641    2.7375    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4595    1.8819    1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4991    0.7118    1.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5646   -0.1793    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6124   -1.3195    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7214   -2.1995   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2032   -0.8797    0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3629   -2.0098    0.6697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6662    0.0834   -0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5490   -0.4773   -1.7368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4354    0.7699   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2284   -0.0821    0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117    0.8380    0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8306   -0.8974   -0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439   -1.7691   -0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871   -2.5196   -2.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030   -1.1032   -0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986   -0.2923   -1.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3577    0.4585   -1.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622   -0.1486   -1.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0134   -0.8619   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3744   -1.2956   -0.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514   -0.0861    1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8363    1.0956    1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5770    2.0408    0.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3115    0.7694    1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6094   -0.2317    2.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9883    2.0155    1.6204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1048    3.0667    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3193    2.1859   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8249    3.6154    0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4846    1.4913    1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3156    2.4997    2.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8152    0.1371    2.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4916    1.1052    1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6191   -0.5529   -0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3514    0.3941   -0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9263   -1.9651    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8799   -2.9206   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6570   -2.7855   -0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8409   -1.5984   -1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1527   -0.3925    1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8181   -2.7452    1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4586    0.8964   -0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7037    0.1811   -2.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927    1.5082   -0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078    1.4162    0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4296   -0.7977    1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673    1.7409    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578    0.3948    1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5094    1.2446   -0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7478   -0.2267   -1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6845   -1.5536   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190   -2.5104   -0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910   -2.9064   -2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3969   -2.0249   -0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9090   -0.6464    0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467   -0.9625   -2.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166    0.4650   -2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2318    1.3035   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318    1.1204   -2.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9489   -0.7992   -2.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4498    0.6755   -1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4098   -1.7692   -0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3449   -2.0066   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792    0.2385    1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1193   -0.8149    1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5405    1.5939    2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4564    2.3728   -0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7239    0.4248    0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7039   -0.4543    2.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0924   -1.1876    2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4477    0.1690    3.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1833    2.1028    2.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7773    2.2275    0.9968 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
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 25 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
M  END


  Mrv1652309112103362D          

 28 27  0  0  0  0            999 V2000
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    4.8908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.9533    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
  5  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
 10 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
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
 18 25  1  0  0  0  0
 13 26  1  0  0  0  0
  8 27  1  0  0  0  0
  7 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248328

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(C)C(O)C(O)CC(C)CC(O)CCCCC(O)CC(O)C(C)N

> <INCHI_IDENTIFIER>
InChI=1S/C22H47NO5/c1-5-6-9-16(3)22(28)21(27)13-15(2)12-18(24)10-7-8-11-19(25)14-20(26)17(4)23/h15-22,24-28H,5-14,23H2,1-4H3

> <INCHI_KEY>
UWWVLQOLROBFTD-UHFFFAOYSA-N

> <FORMULA>
C22H47NO5

> <MOLECULAR_WEIGHT>
405.62

> <EXACT_MASS>
405.345423617

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
49.46349392312504

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.0527802706666662

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.454721048870375

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.686248266874667

> <JCHEM_PKA_STRONGEST_BASIC>
9.529676273881718

> <JCHEM_POLAR_SURFACE_AREA>
127.17000000000002

> <JCHEM_REFRACTIVITY>
113.93429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248328
     RDKit          3D
Aminopentol
 75 74  0  0  0  0  0  0  0  0999 V2000
   -7.1641    2.7375    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4595    1.8819    1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4991    0.7118    1.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5646   -0.1793    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6124   -1.3195    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7214   -2.1995   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2032   -0.8797    0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3629   -2.0098    0.6697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6662    0.0834   -0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5490   -0.4773   -1.7368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4354    0.7699   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2284   -0.0821    0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117    0.8380    0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8306   -0.8974   -0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439   -1.7691   -0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871   -2.5196   -2.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030   -1.1032   -0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986   -0.2923   -1.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3577    0.4585   -1.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622   -0.1486   -1.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0134   -0.8619   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3744   -1.2956   -0.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514   -0.0861    1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8363    1.0956    1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5770    2.0408    0.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3115    0.7694    1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6094   -0.2317    2.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9883    2.0155    1.6204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1048    3.0667    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3193    2.1859   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8249    3.6154    0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4846    1.4913    1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3156    2.4997    2.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8152    0.1371    2.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4916    1.1052    1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6191   -0.5529   -0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3514    0.3941   -0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9263   -1.9651    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8799   -2.9206   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6570   -2.7855   -0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8409   -1.5984   -1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1527   -0.3925    1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8181   -2.7452    1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4586    0.8964   -0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7037    0.1811   -2.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927    1.5082   -0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078    1.4162    0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4296   -0.7977    1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673    1.7409    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578    0.3948    1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5094    1.2446   -0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7478   -0.2267   -1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6845   -1.5536   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190   -2.5104   -0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910   -2.9064   -2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3969   -2.0249   -0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9090   -0.6464    0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467   -0.9625   -2.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166    0.4650   -2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2318    1.3035   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318    1.1204   -2.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9489   -0.7992   -2.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4498    0.6755   -1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4098   -1.7692   -0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3449   -2.0066   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792    0.2385    1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1193   -0.8149    1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5405    1.5939    2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4564    2.3728   -0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7239    0.4248    0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7039   -0.4543    2.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0924   -1.1876    2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4477    0.1690    3.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1833    2.1028    2.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7773    2.2275    0.9968 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
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 25 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      15.813  10.669   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.146  11.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.147   9.129   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.482   9.129   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.150  11.439   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      41.153  11.439   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      39.819   9.129   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0      38.485  12.979   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      35.818  12.979   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      29.149   9.129   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      23.815   9.129   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      22.481  12.979   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    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   28                                                  
CONECT    8    7    9   27                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   26                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   20                                                            
CONECT   25   18                                                            
CONECT   26   13                                                            
CONECT   27    8                                                            
CONECT   28    7                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

COMPND    HMDB0248328
HETATM    1  C1  UNL     1      -7.164   2.738   0.039  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.460   1.882   1.237  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.499   0.712   1.347  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.565  -0.179   0.150  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.612  -1.319   0.289  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.721  -2.200  -0.947  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.203  -0.880   0.534  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.363  -2.010   0.670  1.00  0.00           O  
HETATM    9  C8  UNL     1      -3.666   0.083  -0.467  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.549  -0.477  -1.737  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.435   0.770  -0.045  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.228  -0.082   0.220  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.112   0.838   0.705  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.831  -0.897  -0.984  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.344  -1.769  -0.819  1.00  0.00           C  
HETATM   16  O3  UNL     1       0.487  -2.520  -2.059  1.00  0.00           O  
HETATM   17  C14 UNL     1       1.703  -1.103  -0.667  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.099  -0.292  -1.820  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.358   0.459  -1.694  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.662  -0.149  -1.473  1.00  0.00           C  
HETATM   21  C18 UNL     1       5.013  -0.862  -0.227  1.00  0.00           C  
HETATM   22  O4  UNL     1       6.374  -1.296  -0.436  1.00  0.00           O  
HETATM   23  C19 UNL     1       4.951  -0.086   1.044  1.00  0.00           C  
HETATM   24  C20 UNL     1       5.836   1.096   1.174  1.00  0.00           C  
HETATM   25  O5  UNL     1       5.577   2.041   0.211  1.00  0.00           O  
HETATM   26  C21 UNL     1       7.311   0.769   1.273  1.00  0.00           C  
HETATM   27  C22 UNL     1       7.609  -0.232   2.340  1.00  0.00           C  
HETATM   28  N1  UNL     1       7.988   2.015   1.620  1.00  0.00           N  
HETATM   29  H1  UNL     1      -6.105   3.067   0.115  1.00  0.00           H  
HETATM   30  H2  UNL     1      -7.319   2.186  -0.909  1.00  0.00           H  
HETATM   31  H3  UNL     1      -7.825   3.615   0.079  1.00  0.00           H  
HETATM   32  H4  UNL     1      -8.485   1.491   1.209  1.00  0.00           H  
HETATM   33  H5  UNL     1      -7.316   2.500   2.148  1.00  0.00           H  
HETATM   34  H6  UNL     1      -6.815   0.137   2.242  1.00  0.00           H  
HETATM   35  H7  UNL     1      -5.492   1.105   1.530  1.00  0.00           H  
HETATM   36  H8  UNL     1      -7.619  -0.553  -0.023  1.00  0.00           H  
HETATM   37  H9  UNL     1      -6.351   0.394  -0.784  1.00  0.00           H  
HETATM   38  H10 UNL     1      -5.926  -1.965   1.144  1.00  0.00           H  
HETATM   39  H11 UNL     1      -4.880  -2.921  -1.010  1.00  0.00           H  
HETATM   40  H12 UNL     1      -6.657  -2.785  -0.835  1.00  0.00           H  
HETATM   41  H13 UNL     1      -5.841  -1.598  -1.868  1.00  0.00           H  
HETATM   42  H14 UNL     1      -4.153  -0.393   1.544  1.00  0.00           H  
HETATM   43  H15 UNL     1      -3.818  -2.745   1.114  1.00  0.00           H  
HETATM   44  H16 UNL     1      -4.459   0.896  -0.574  1.00  0.00           H  
HETATM   45  H17 UNL     1      -3.704   0.181  -2.438  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.093   1.508  -0.840  1.00  0.00           H  
HETATM   47  H19 UNL     1      -2.608   1.416   0.865  1.00  0.00           H  
HETATM   48  H20 UNL     1      -1.430  -0.798   1.041  1.00  0.00           H  
HETATM   49  H21 UNL     1      -0.667   1.741   1.143  1.00  0.00           H  
HETATM   50  H22 UNL     1       0.358   0.395   1.586  1.00  0.00           H  
HETATM   51  H23 UNL     1       0.509   1.245  -0.073  1.00  0.00           H  
HETATM   52  H24 UNL     1      -0.748  -0.227  -1.895  1.00  0.00           H  
HETATM   53  H25 UNL     1      -1.685  -1.554  -1.250  1.00  0.00           H  
HETATM   54  H26 UNL     1       0.219  -2.510  -0.050  1.00  0.00           H  
HETATM   55  H27 UNL     1       1.391  -2.906  -2.087  1.00  0.00           H  
HETATM   56  H28 UNL     1       2.397  -2.025  -0.692  1.00  0.00           H  
HETATM   57  H29 UNL     1       1.909  -0.646   0.284  1.00  0.00           H  
HETATM   58  H30 UNL     1       2.247  -0.963  -2.757  1.00  0.00           H  
HETATM   59  H31 UNL     1       1.317   0.465  -2.131  1.00  0.00           H  
HETATM   60  H32 UNL     1       3.232   1.304  -0.909  1.00  0.00           H  
HETATM   61  H33 UNL     1       3.432   1.120  -2.648  1.00  0.00           H  
HETATM   62  H34 UNL     1       4.949  -0.799  -2.386  1.00  0.00           H  
HETATM   63  H35 UNL     1       5.450   0.675  -1.590  1.00  0.00           H  
HETATM   64  H36 UNL     1       4.410  -1.769  -0.095  1.00  0.00           H  
HETATM   65  H37 UNL     1       6.345  -2.007  -1.140  1.00  0.00           H  
HETATM   66  H38 UNL     1       3.879   0.239   1.191  1.00  0.00           H  
HETATM   67  H39 UNL     1       5.119  -0.815   1.875  1.00  0.00           H  
HETATM   68  H40 UNL     1       5.541   1.594   2.156  1.00  0.00           H  
HETATM   69  H41 UNL     1       6.456   2.373  -0.137  1.00  0.00           H  
HETATM   70  H42 UNL     1       7.724   0.425   0.320  1.00  0.00           H  
HETATM   71  H43 UNL     1       8.704  -0.454   2.284  1.00  0.00           H  
HETATM   72  H44 UNL     1       7.092  -1.188   2.231  1.00  0.00           H  
HETATM   73  H45 UNL     1       7.448   0.169   3.367  1.00  0.00           H  
HETATM   74  H46 UNL     1       8.183   2.103   2.623  1.00  0.00           H  
HETATM   75  H47 UNL     1       8.777   2.228   0.997  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6    7   38
CONECT    6   39   40   41
CONECT    7    8    9   42
CONECT    8   43
CONECT    9   10   11   44
CONECT   10   45
CONECT   11   12   46   47
CONECT   12   13   14   48
CONECT   13   49   50   51
CONECT   14   15   52   53
CONECT   15   16   17   54
CONECT   16   55
CONECT   17   18   56   57
CONECT   18   19   58   59
CONECT   19   20   60   61
CONECT   20   21   62   63
CONECT   21   22   23   64
CONECT   22   65
CONECT   23   24   66   67
CONECT   24   25   26   68
CONECT   25   69
CONECT   26   27   28   70
CONECT   27   71   72   73
CONECT   28   74   75
END

HMDB0248328
     RDKit          3D
Aminopentol
 75 74  0  0  0  0  0  0  0  0999 V2000
   -7.1641    2.7375    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4595    1.8819    1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4991    0.7118    1.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5646   -0.1793    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6124   -1.3195    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7214   -2.1995   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2032   -0.8797    0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3629   -2.0098    0.6697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6662    0.0834   -0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5490   -0.4773   -1.7368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4354    0.7699   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2284   -0.0821    0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117    0.8380    0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8306   -0.8974   -0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439   -1.7691   -0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871   -2.5196   -2.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030   -1.1032   -0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986   -0.2923   -1.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3577    0.4585   -1.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622   -0.1486   -1.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0134   -0.8619   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3744   -1.2956   -0.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514   -0.0861    1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8363    1.0956    1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5770    2.0408    0.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3115    0.7694    1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6094   -0.2317    2.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9883    2.0155    1.6204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1048    3.0667    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3193    2.1859   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8249    3.6154    0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4846    1.4913    1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3156    2.4997    2.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8152    0.1371    2.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4916    1.1052    1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6191   -0.5529   -0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3514    0.3941   -0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9263   -1.9651    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8799   -2.9206   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6570   -2.7855   -0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8409   -1.5984   -1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1527   -0.3925    1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8181   -2.7452    1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4586    0.8964   -0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7037    0.1811   -2.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927    1.5082   -0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078    1.4162    0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4296   -0.7977    1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673    1.7409    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578    0.3948    1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5094    1.2446   -0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7478   -0.2267   -1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6845   -1.5536   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190   -2.5104   -0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910   -2.9064   -2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3969   -2.0249   -0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9090   -0.6464    0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467   -0.9625   -2.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166    0.4650   -2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2318    1.3035   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318    1.1204   -2.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9489   -0.7992   -2.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4498    0.6755   -1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4098   -1.7692   -0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3449   -2.0066   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792    0.2385    1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1193   -0.8149    1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5405    1.5939    2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4564    2.3728   -0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7239    0.4248    0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7039   -0.4543    2.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0924   -1.1876    2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4477    0.1690    3.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1833    2.1028    2.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7773    2.2275    0.9968 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
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 25 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
AP1 metabolite	HMDB

Chemical Formula

C₂₂H₄₇NO₅

Average Molecular Weight

405.62

Monoisotopic Molecular Weight

405.345423617

IUPAC Name

2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol

Traditional Name

2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol

CAS Registry Number

Not Available

SMILES

CCCCC(C)C(O)C(O)CC(C)CC(O)CCCCC(O)CC(O)C(C)N

InChI Identifier

InChI=1S/C22H47NO5/c1-5-6-9-16(3)22(28)21(27)13-15(2)12-18(24)10-7-8-11-19(25)14-20(26)17(4)23/h15-22,24-28H,5-14,23H2,1-4H3

InChI Key

UWWVLQOLROBFTD-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

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

a small molecule (CPD-13182 )

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	2.55	ALOGPS
logP	2.05	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	13.69	ChemAxon
pKa (Strongest Basic)	9.53	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	127.17 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	113.93 m³·mol⁻¹	ChemAxon
Polarizability	49.46 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]+	207.72	30932474
DeepCCS	[M-H]-	205.17	30932474
DeepCCS	[M-2H]-	239.704	30932474
DeepCCS	[M+Na]+	215.056	30932474
AllCCS	[M+H]+	215.6	32859911
AllCCS	[M+H-H2O]+	213.5	32859911
AllCCS	[M+NH4]+	217.5	32859911
AllCCS	[M+Na]+	218.1	32859911
AllCCS	[M-H]-	205.4	32859911
AllCCS	[M+Na-2H]-	208.0	32859911
AllCCS	[M+HCOO]-	210.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aminopentol	CCCCC(C)C(O)C(O)CC(C)CC(O)CCCCC(O)CC(O)C(C)N	4606.4	Standard polar	33892256
Aminopentol	CCCCC(C)C(O)C(O)CC(C)CC(O)CCCCC(O)CC(O)C(C)N	2426.6	Standard non polar	33892256
Aminopentol	CCCCC(C)C(O)C(O)CC(C)CC(O)CCCCC(O)CC(O)C(C)N	3123.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aminopentol,6TMS,isomer #1	CCCCC(C)C(O[Si](C)(C)C)C(CC(C)CC(CCCCC(CC(O[Si](C)(C)C)C(C)N[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2933.8	Semi standard non polar	33892256
Aminopentol,6TMS,isomer #1	CCCCC(C)C(O[Si](C)(C)C)C(CC(C)CC(CCCCC(CC(O[Si](C)(C)C)C(C)N[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3210.4	Standard non polar	33892256
Aminopentol,6TMS,isomer #1	CCCCC(C)C(O[Si](C)(C)C)C(CC(C)CC(CCCCC(CC(O[Si](C)(C)C)C(C)N[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3071.6	Standard polar	33892256
Aminopentol,6TMS,isomer #2	CCCCC(C)C(O[Si](C)(C)C)C(CC(C)CC(CCCCC(CC(O)C(C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3254.1	Semi standard non polar	33892256
Aminopentol,6TMS,isomer #2	CCCCC(C)C(O[Si](C)(C)C)C(CC(C)CC(CCCCC(CC(O)C(C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3277.4	Standard non polar	33892256
Aminopentol,6TMS,isomer #2	CCCCC(C)C(O[Si](C)(C)C)C(CC(C)CC(CCCCC(CC(O)C(C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3246.4	Standard polar	33892256
Aminopentol,6TMS,isomer #3	CCCCC(C)C(O[Si](C)(C)C)C(CC(C)CC(CCCCC(O)CC(O[Si](C)(C)C)C(C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3218.1	Semi standard non polar	33892256
Aminopentol,6TMS,isomer #3	CCCCC(C)C(O[Si](C)(C)C)C(CC(C)CC(CCCCC(O)CC(O[Si](C)(C)C)C(C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3286.2	Standard non polar	33892256
Aminopentol,6TMS,isomer #3	CCCCC(C)C(O[Si](C)(C)C)C(CC(C)CC(CCCCC(O)CC(O[Si](C)(C)C)C(C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3203.8	Standard polar	33892256
Aminopentol,6TMS,isomer #4	CCCCC(C)C(O[Si](C)(C)C)C(CC(C)CC(O)CCCCC(CC(O[Si](C)(C)C)C(C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3235.2	Semi standard non polar	33892256
Aminopentol,6TMS,isomer #4	CCCCC(C)C(O[Si](C)(C)C)C(CC(C)CC(O)CCCCC(CC(O[Si](C)(C)C)C(C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3285.4	Standard non polar	33892256
Aminopentol,6TMS,isomer #4	CCCCC(C)C(O[Si](C)(C)C)C(CC(C)CC(O)CCCCC(CC(O[Si](C)(C)C)C(C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3211.3	Standard polar	33892256
Aminopentol,6TMS,isomer #5	CCCCC(C)C(O[Si](C)(C)C)C(O)CC(C)CC(CCCCC(CC(O[Si](C)(C)C)C(C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3209.0	Semi standard non polar	33892256
Aminopentol,6TMS,isomer #5	CCCCC(C)C(O[Si](C)(C)C)C(O)CC(C)CC(CCCCC(CC(O[Si](C)(C)C)C(C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3282.6	Standard non polar	33892256
Aminopentol,6TMS,isomer #5	CCCCC(C)C(O[Si](C)(C)C)C(O)CC(C)CC(CCCCC(CC(O[Si](C)(C)C)C(C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3210.3	Standard polar	33892256
Aminopentol,6TMS,isomer #6	CCCCC(C)C(O)C(CC(C)CC(CCCCC(CC(O[Si](C)(C)C)C(C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3221.2	Semi standard non polar	33892256
Aminopentol,6TMS,isomer #6	CCCCC(C)C(O)C(CC(C)CC(CCCCC(CC(O[Si](C)(C)C)C(C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3289.9	Standard non polar	33892256
Aminopentol,6TMS,isomer #6	CCCCC(C)C(O)C(CC(C)CC(CCCCC(CC(O[Si](C)(C)C)C(C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3273.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Aminopentol GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-9245000000-fadc8452e03e2a6af38f	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aminopentol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aminopentol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aminopentol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aminopentol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aminopentol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aminopentol GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aminopentol GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aminopentol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aminopentol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aminopentol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aminopentol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aminopentol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aminopentol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aminopentol GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aminopentol GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aminopentol GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aminopentol GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aminopentol GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aminopentol GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aminopentol GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aminopentol GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aminopentol GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aminopentol GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aminopentol GC-MS (TMS_3_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 - Aminopentol 10V, Positive-QTOF	splash10-052r-1019300000-8cafe877ccfcce5a8d25	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminopentol 20V, Positive-QTOF	splash10-00dl-3293000000-370b46fcebf97fd8bdc9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminopentol 40V, Positive-QTOF	splash10-0006-9420000000-e17caf85e773ed74d335	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminopentol 10V, Negative-QTOF	splash10-0udi-0001900000-8b6a449d3c0cd5b67cd9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminopentol 20V, Negative-QTOF	splash10-02ti-2397200000-3a3f553010b25856494c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminopentol 40V, Negative-QTOF	splash10-00kg-3195000000-fdd301e811d637ceaa41	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

11278975

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15875284

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 Aminopentol (HMDB0248328)

MOL for HMDB0248328 (Aminopentol)

3D MOL for HMDB0248328 (Aminopentol)

3D SDF for HMDB0248328 (Aminopentol)

3D-SDF for HMDB0248328 (Aminopentol)

PDB for HMDB0248328 (Aminopentol)

3D PDB for HMDB0248328 (Aminopentol)

SMILES for HMDB0248328 (Aminopentol)

INCHI for HMDB0248328 (Aminopentol)

Structure for HMDB0248328 (Aminopentol)

3D Structure for HMDB0248328 (Aminopentol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra