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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-01 19:17:37 UTC

Update Date

2021-09-26 22:49:00 UTC

HMDB ID

HMDB0242572

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol

Description

2-(hydroxymethyl)-1-nonylpiperidine-3,4,5-triol belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. Based on a literature review very few articles have been published on 2-(hydroxymethyl)-1-nonylpiperidine-3,4,5-triol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2r,3r,4r,5s)-2-(hydroxymethyl)-1-nonylpiperidine-3,4,5-triol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol 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

HMDB0242572
     RDKit          3D
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol
 51 51  0  0  0  0  0  0  0  0999 V2000
    5.9190    1.5431   -0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6539    0.7908   -0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317   -0.0322    0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7081   -0.8375    1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5562    0.0610    1.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -0.6820    1.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8077   -1.6379    0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4273   -1.0437   -0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424   -0.0302   -0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359   -0.3071   -0.2173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200   -0.5583    1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7950   -0.3043    1.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5236   -1.4499    1.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2996    0.9163    0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6970    2.0431    1.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9971    0.8537   -0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4715    2.0715   -1.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0023   -0.2560   -1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284   -0.0494   -2.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8055   -1.0982   -2.9922 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9362    2.4601   -0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9736    1.7449   -2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812    0.9016   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4049    0.1366   -1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8756    1.5509   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6842   -0.8142    0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3261    0.5948    1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804   -1.5239    0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9927   -1.4185    1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634    0.6458    0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028    0.7834    2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5493    0.0021    2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481   -1.3123    2.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6735   -2.3429    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603   -2.2941    1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794   -1.8724   -1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3674   -0.5448   -0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455    0.8636   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539    0.4126   -1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1803   -1.6180    1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7724    0.1530    1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8889   -0.1822    2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4673   -1.3900    1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4056    0.9494    0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548    2.1122    2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9140    0.6628   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1634    2.7764   -1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6093   -1.2070   -1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375    0.9470   -2.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5583   -0.1437   -3.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3553   -1.8932   -3.1946 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
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
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  7 34  1  0
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  8 37  1  0
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 11 40  1  0
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 13 43  1  0
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 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
M  END


  Mrv1652309012121272D          

 20 20  0  0  0  0            999 V2000
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    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
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242572

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCN1CC(O)C(O)C(O)C1CO

> <INCHI_IDENTIFIER>
InChI=1S/C15H31NO4/c1-2-3-4-5-6-7-8-9-16-10-13(18)15(20)14(19)12(16)11-17/h12-15,17-20H,2-11H2,1H3

> <INCHI_KEY>
FTSCEGKYKXESFF-UHFFFAOYSA-N

> <FORMULA>
C15H31NO4

> <MOLECULAR_WEIGHT>
289.416

> <EXACT_MASS>
289.225308482

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
34.60362217458385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(hydroxymethyl)-1-nonylpiperidine-3,4,5-triol

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
1.0440470939999997

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.032479448915247

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.902188679298558

> <JCHEM_PKA_STRONGEST_BASIC>
8.365624697325455

> <JCHEM_POLAR_SURFACE_AREA>
84.16000000000001

> <JCHEM_REFRACTIVITY>
78.74770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-1-nonylpiperidine-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242572
     RDKit          3D
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol
 51 51  0  0  0  0  0  0  0  0999 V2000
    5.9190    1.5431   -0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6539    0.7908   -0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317   -0.0322    0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7081   -0.8375    1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5562    0.0610    1.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -0.6820    1.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8077   -1.6379    0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4273   -1.0437   -0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424   -0.0302   -0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359   -0.3071   -0.2173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200   -0.5583    1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7950   -0.3043    1.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5236   -1.4499    1.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2996    0.9163    0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6970    2.0431    1.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9971    0.8537   -0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4715    2.0715   -1.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0023   -0.2560   -1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284   -0.0494   -2.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8055   -1.0982   -2.9922 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9362    2.4601   -0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9736    1.7449   -2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812    0.9016   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4049    0.1366   -1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8756    1.5509   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6842   -0.8142    0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3261    0.5948    1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804   -1.5239    0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9927   -1.4185    1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634    0.6458    0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028    0.7834    2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5493    0.0021    2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481   -1.3123    2.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6735   -2.3429    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2794   -1.8724   -1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3674   -0.5448   -0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455    0.8636   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539    0.4126   -1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1803   -1.6180    1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7724    0.1530    1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8889   -0.1822    2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4673   -1.3900    1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8548    2.1122    2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9140    0.6628   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6093   -1.2070   -1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375    0.9470   -2.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5583   -0.1437   -3.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3553   -1.8932   -3.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 10  1  0
  1 21  1  0
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  3 26  1  0
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  5 31  1  0
  6 32  1  0
  6 33  1  0
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 11 40  1  0
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 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
M  END

HEADER    PROTEIN                                 01-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      14.670 -10.010   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      16.004 -13.860   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      18.672 -12.320   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      18.672  -9.240   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   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   14                                                            
CONECT   19   13                                                            
CONECT   20   12                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0255210
HETATM    1  C1  UNL     1       7.614   0.272   0.136  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.118   0.490   0.370  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.350   0.294  -0.911  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.884   0.532  -0.669  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.267  -0.390   0.340  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.803  -0.057   0.494  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.024  -0.205  -0.765  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.445   0.120  -0.586  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.079  -0.797   0.437  1.00  0.00           C  
HETATM   10  N1  UNL     1      -2.472  -0.495   0.615  1.00  0.00           N  
HETATM   11  C10 UNL     1      -2.520   0.812   1.250  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.907   0.912   1.884  1.00  0.00           C  
HETATM   13  O1  UNL     1      -4.079  -0.237   2.639  1.00  0.00           O  
HETATM   14  C12 UNL     1      -4.867   0.981   0.721  1.00  0.00           C  
HETATM   15  O2  UNL     1      -4.656   2.191   0.080  1.00  0.00           O  
HETATM   16  C13 UNL     1      -4.677  -0.120  -0.265  1.00  0.00           C  
HETATM   17  O3  UNL     1      -5.338  -1.272   0.129  1.00  0.00           O  
HETATM   18  C14 UNL     1      -3.239  -0.441  -0.575  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.253  -1.745  -1.352  1.00  0.00           C  
HETATM   20  O4  UNL     1      -4.023  -1.617  -2.505  1.00  0.00           O  
HETATM   21  H1  UNL     1       7.932  -0.560   0.793  1.00  0.00           H  
HETATM   22  H2  UNL     1       8.151   1.225   0.374  1.00  0.00           H  
HETATM   23  H3  UNL     1       7.771  -0.029  -0.913  1.00  0.00           H  
HETATM   24  H4  UNL     1       5.740  -0.225   1.126  1.00  0.00           H  
HETATM   25  H5  UNL     1       5.944   1.518   0.720  1.00  0.00           H  
HETATM   26  H6  UNL     1       5.506  -0.734  -1.310  1.00  0.00           H  
HETATM   27  H7  UNL     1       5.750   0.970  -1.690  1.00  0.00           H  
HETATM   28  H8  UNL     1       3.361   0.467  -1.654  1.00  0.00           H  
HETATM   29  H9  UNL     1       3.690   1.582  -0.327  1.00  0.00           H  
HETATM   30  H10 UNL     1       3.791  -0.376   1.315  1.00  0.00           H  
HETATM   31  H11 UNL     1       3.329  -1.453  -0.032  1.00  0.00           H  
HETATM   32  H12 UNL     1       1.425  -0.742   1.308  1.00  0.00           H  
HETATM   33  H13 UNL     1       1.750   0.962   0.932  1.00  0.00           H  
HETATM   34  H14 UNL     1       1.391   0.559  -1.497  1.00  0.00           H  
HETATM   35  H15 UNL     1       1.195  -1.189  -1.204  1.00  0.00           H  
HETATM   36  H16 UNL     1      -0.499   1.160  -0.210  1.00  0.00           H  
HETATM   37  H17 UNL     1      -0.908   0.054  -1.578  1.00  0.00           H  
HETATM   38  H18 UNL     1      -0.591  -0.561   1.414  1.00  0.00           H  
HETATM   39  H19 UNL     1      -0.862  -1.854   0.236  1.00  0.00           H  
HETATM   40  H20 UNL     1      -2.365   1.621   0.506  1.00  0.00           H  
HETATM   41  H21 UNL     1      -1.790   0.866   2.079  1.00  0.00           H  
HETATM   42  H22 UNL     1      -3.967   1.832   2.461  1.00  0.00           H  
HETATM   43  H23 UNL     1      -4.813  -0.157   3.295  1.00  0.00           H  
HETATM   44  H24 UNL     1      -5.901   0.927   1.116  1.00  0.00           H  
HETATM   45  H25 UNL     1      -5.441   2.767   0.150  1.00  0.00           H  
HETATM   46  H26 UNL     1      -5.154   0.210  -1.230  1.00  0.00           H  
HETATM   47  H27 UNL     1      -5.478  -1.325   1.106  1.00  0.00           H  
HETATM   48  H28 UNL     1      -2.902   0.351  -1.298  1.00  0.00           H  
HETATM   49  H29 UNL     1      -3.745  -2.557  -0.750  1.00  0.00           H  
HETATM   50  H30 UNL     1      -2.267  -2.113  -1.618  1.00  0.00           H  
HETATM   51  H31 UNL     1      -4.547  -2.425  -2.704  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9   36   37
CONECT    9   10   38   39
CONECT   10   11   18
CONECT   11   12   40   41
CONECT   12   13   14   42
CONECT   13   43
CONECT   14   15   16   44
CONECT   15   45
CONECT   16   17   18   46
CONECT   17   47
CONECT   18   19   48
CONECT   19   20   49   50
CONECT   20   51
END

HMDB0242572
     RDKit          3D
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol
 51 51  0  0  0  0  0  0  0  0999 V2000
    5.9190    1.5431   -0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6539    0.7908   -0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317   -0.0322    0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7081   -0.8375    1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5562    0.0610    1.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -0.6820    1.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8077   -1.6379    0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4273   -1.0437   -0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424   -0.0302   -0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359   -0.3071   -0.2173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200   -0.5583    1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7950   -0.3043    1.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5236   -1.4499    1.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2996    0.9163    0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6970    2.0431    1.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9971    0.8537   -0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4715    2.0715   -1.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0023   -0.2560   -1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284   -0.0494   -2.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8055   -1.0982   -2.9922 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9362    2.4601   -0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9736    1.7449   -2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812    0.9016   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4049    0.1366   -1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8756    1.5509   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6842   -0.8142    0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3261    0.5948    1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804   -1.5239    0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9927   -1.4185    1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634    0.6458    0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028    0.7834    2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5493    0.0021    2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481   -1.3123    2.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6735   -2.3429    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603   -2.2941    1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794   -1.8724   -1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3674   -0.5448   -0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455    0.8636   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539    0.4126   -1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1803   -1.6180    1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7724    0.1530    1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8889   -0.1822    2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4673   -1.3900    1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4056    0.9494    0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548    2.1122    2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9140    0.6628   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1634    2.7764   -1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6093   -1.2070   -1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375    0.9470   -2.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5583   -0.1437   -3.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3553   -1.8932   -3.1946 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
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₃₁NO₄

Average Molecular Weight

289.416

Monoisotopic Molecular Weight

289.225308482

IUPAC Name

2-(hydroxymethyl)-1-nonylpiperidine-3,4,5-triol

Traditional Name

2-(hydroxymethyl)-1-nonylpiperidine-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCN1CC(O)C(O)C(O)C1CO

InChI Identifier

InChI=1S/C15H31NO4/c1-2-3-4-5-6-7-8-9-16-10-13(18)15(20)14(19)12(16)11-17/h12-15,17-20H,2-11H2,1H3

InChI Key

FTSCEGKYKXESFF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Not Available

Direct Parent

Piperidines

Alternative Parents

Substituents

Piperidine
1,2-aminoalcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Polyol
Azacycle
Organic nitrogen compound
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.3	ALOGPS
logP	1.04	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	12.9	ChemAxon
pKa (Strongest Basic)	8.37	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	84.16 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	78.75 m³·mol⁻¹	ChemAxon
Polarizability	34.6 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	169.874	30932474
DeepCCS	[M-H]-	167.149	30932474
DeepCCS	[M-2H]-	201.651	30932474
DeepCCS	[M+Na]+	177.941	30932474
AllCCS	[M+H]+	173.6	32859911
AllCCS	[M+H-H2O]+	170.6	32859911
AllCCS	[M+NH4]+	176.4	32859911
AllCCS	[M+Na]+	177.2	32859911
AllCCS	[M-H]-	175.9	32859911
AllCCS	[M+Na-2H]-	176.4	32859911
AllCCS	[M+HCOO]-	177.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol	CCCCCCCCCN1CC(O)C(O)C(O)C1CO	2445.5	Semi standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol	CCCCCCCCCN1CC(O)C(O)C(O)C1CO	2445.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,1TMS,isomer #1	CCCCCCCCCN1CC(O[Si](C)(C)C)C(O)C(O)C1CO	2377.3	Semi standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,1TMS,isomer #1	CCCCCCCCCN1CC(O[Si](C)(C)C)C(O)C(O)C1CO	2304.3	Standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,1TMS,isomer #1	CCCCCCCCCN1CC(O[Si](C)(C)C)C(O)C(O)C1CO	3438.5	Standard polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,1TMS,isomer #2	CCCCCCCCCN1CC(O)C(O[Si](C)(C)C)C(O)C1CO	2379.9	Semi standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,1TMS,isomer #2	CCCCCCCCCN1CC(O)C(O[Si](C)(C)C)C(O)C1CO	2273.4	Standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,1TMS,isomer #2	CCCCCCCCCN1CC(O)C(O[Si](C)(C)C)C(O)C1CO	3388.6	Standard polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,1TMS,isomer #3	CCCCCCCCCN1CC(O)C(O)C(O[Si](C)(C)C)C1CO	2371.8	Semi standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,1TMS,isomer #3	CCCCCCCCCN1CC(O)C(O)C(O[Si](C)(C)C)C1CO	2289.0	Standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,1TMS,isomer #3	CCCCCCCCCN1CC(O)C(O)C(O[Si](C)(C)C)C1CO	3364.9	Standard polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,1TMS,isomer #4	CCCCCCCCCN1CC(O)C(O)C(O)C1CO[Si](C)(C)C	2416.4	Semi standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,1TMS,isomer #4	CCCCCCCCCN1CC(O)C(O)C(O)C1CO[Si](C)(C)C	2358.5	Standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,1TMS,isomer #4	CCCCCCCCCN1CC(O)C(O)C(O)C1CO[Si](C)(C)C	3421.2	Standard polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,2TMS,isomer #1	CCCCCCCCCN1CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1CO	2383.2	Semi standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,2TMS,isomer #1	CCCCCCCCCN1CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1CO	2386.4	Standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,2TMS,isomer #1	CCCCCCCCCN1CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1CO	3073.0	Standard polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,2TMS,isomer #2	CCCCCCCCCN1CC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1CO	2381.6	Semi standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,2TMS,isomer #2	CCCCCCCCCN1CC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1CO	2423.4	Standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,2TMS,isomer #2	CCCCCCCCCN1CC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1CO	3095.0	Standard polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,2TMS,isomer #3	CCCCCCCCCN1CC(O[Si](C)(C)C)C(O)C(O)C1CO[Si](C)(C)C	2414.5	Semi standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,2TMS,isomer #3	CCCCCCCCCN1CC(O[Si](C)(C)C)C(O)C(O)C1CO[Si](C)(C)C	2472.3	Standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,2TMS,isomer #3	CCCCCCCCCN1CC(O[Si](C)(C)C)C(O)C(O)C1CO[Si](C)(C)C	3095.8	Standard polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,2TMS,isomer #4	CCCCCCCCCN1CC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CO	2380.7	Semi standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,2TMS,isomer #4	CCCCCCCCCN1CC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CO	2371.8	Standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,2TMS,isomer #4	CCCCCCCCCN1CC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CO	3000.4	Standard polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,2TMS,isomer #5	CCCCCCCCCN1CC(O)C(O[Si](C)(C)C)C(O)C1CO[Si](C)(C)C	2397.8	Semi standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,2TMS,isomer #5	CCCCCCCCCN1CC(O)C(O[Si](C)(C)C)C(O)C1CO[Si](C)(C)C	2436.4	Standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,2TMS,isomer #5	CCCCCCCCCN1CC(O)C(O[Si](C)(C)C)C(O)C1CO[Si](C)(C)C	3077.9	Standard polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,2TMS,isomer #6	CCCCCCCCCN1CC(O)C(O)C(O[Si](C)(C)C)C1CO[Si](C)(C)C	2404.7	Semi standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,2TMS,isomer #6	CCCCCCCCCN1CC(O)C(O)C(O[Si](C)(C)C)C1CO[Si](C)(C)C	2458.5	Standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,2TMS,isomer #6	CCCCCCCCCN1CC(O)C(O)C(O[Si](C)(C)C)C1CO[Si](C)(C)C	3042.7	Standard polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,3TMS,isomer #1	CCCCCCCCCN1CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CO	2395.5	Semi standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,3TMS,isomer #1	CCCCCCCCCN1CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CO	2454.9	Standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,3TMS,isomer #1	CCCCCCCCCN1CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CO	2730.8	Standard polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,3TMS,isomer #2	CCCCCCCCCN1CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1CO[Si](C)(C)C	2410.9	Semi standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,3TMS,isomer #2	CCCCCCCCCN1CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1CO[Si](C)(C)C	2495.0	Standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,3TMS,isomer #2	CCCCCCCCCN1CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1CO[Si](C)(C)C	2784.3	Standard polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,3TMS,isomer #3	CCCCCCCCCN1CC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1CO[Si](C)(C)C	2425.4	Semi standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,3TMS,isomer #3	CCCCCCCCCN1CC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1CO[Si](C)(C)C	2540.9	Standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,3TMS,isomer #3	CCCCCCCCCN1CC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1CO[Si](C)(C)C	2817.8	Standard polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,3TMS,isomer #4	CCCCCCCCCN1CC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CO[Si](C)(C)C	2412.4	Semi standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,3TMS,isomer #4	CCCCCCCCCN1CC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CO[Si](C)(C)C	2494.1	Standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,3TMS,isomer #4	CCCCCCCCCN1CC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CO[Si](C)(C)C	2738.2	Standard polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,4TMS,isomer #1	CCCCCCCCCN1CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CO[Si](C)(C)C	2451.8	Semi standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,4TMS,isomer #1	CCCCCCCCCN1CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CO[Si](C)(C)C	2507.2	Standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,4TMS,isomer #1	CCCCCCCCCN1CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CO[Si](C)(C)C	2445.8	Standard polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,1TBDMS,isomer #1	CCCCCCCCCN1CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1CO	2610.5	Semi standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,1TBDMS,isomer #1	CCCCCCCCCN1CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1CO	2515.0	Standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,1TBDMS,isomer #1	CCCCCCCCCN1CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1CO	3471.6	Standard polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,1TBDMS,isomer #2	CCCCCCCCCN1CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1CO	2607.3	Semi standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,1TBDMS,isomer #2	CCCCCCCCCN1CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1CO	2485.9	Standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,1TBDMS,isomer #2	CCCCCCCCCN1CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1CO	3440.4	Standard polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,1TBDMS,isomer #3	CCCCCCCCCN1CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1CO	2603.0	Semi standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,1TBDMS,isomer #3	CCCCCCCCCN1CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1CO	2506.8	Standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,1TBDMS,isomer #3	CCCCCCCCCN1CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1CO	3421.5	Standard polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,1TBDMS,isomer #4	CCCCCCCCCN1CC(O)C(O)C(O)C1CO[Si](C)(C)C(C)(C)C	2662.6	Semi standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,1TBDMS,isomer #4	CCCCCCCCCN1CC(O)C(O)C(O)C1CO[Si](C)(C)C(C)(C)C	2594.9	Standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,1TBDMS,isomer #4	CCCCCCCCCN1CC(O)C(O)C(O)C1CO[Si](C)(C)C(C)(C)C	3461.5	Standard polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,2TBDMS,isomer #1	CCCCCCCCCN1CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1CO	2835.5	Semi standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,2TBDMS,isomer #1	CCCCCCCCCN1CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1CO	2802.3	Standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,2TBDMS,isomer #1	CCCCCCCCCN1CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1CO	3199.1	Standard polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,2TBDMS,isomer #2	CCCCCCCCCN1CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1CO	2831.4	Semi standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,2TBDMS,isomer #2	CCCCCCCCCN1CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1CO	2856.7	Standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,2TBDMS,isomer #2	CCCCCCCCCN1CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1CO	3218.0	Standard polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,2TBDMS,isomer #3	CCCCCCCCCN1CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1CO[Si](C)(C)C(C)(C)C	2882.5	Semi standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,2TBDMS,isomer #3	CCCCCCCCCN1CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1CO[Si](C)(C)C(C)(C)C	2895.8	Standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,2TBDMS,isomer #3	CCCCCCCCCN1CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1CO[Si](C)(C)C(C)(C)C	3220.6	Standard polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,2TBDMS,isomer #4	CCCCCCCCCN1CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CO	2835.5	Semi standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,2TBDMS,isomer #4	CCCCCCCCCN1CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CO	2794.8	Standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,2TBDMS,isomer #4	CCCCCCCCCN1CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CO	3152.1	Standard polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,2TBDMS,isomer #5	CCCCCCCCCN1CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1CO[Si](C)(C)C(C)(C)C	2871.4	Semi standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,2TBDMS,isomer #5	CCCCCCCCCN1CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1CO[Si](C)(C)C(C)(C)C	2859.8	Standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,2TBDMS,isomer #5	CCCCCCCCCN1CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1CO[Si](C)(C)C(C)(C)C	3203.6	Standard polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,2TBDMS,isomer #6	CCCCCCCCCN1CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1CO[Si](C)(C)C(C)(C)C	2880.6	Semi standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,2TBDMS,isomer #6	CCCCCCCCCN1CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1CO[Si](C)(C)C(C)(C)C	2887.3	Standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,2TBDMS,isomer #6	CCCCCCCCCN1CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1CO[Si](C)(C)C(C)(C)C	3185.9	Standard polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,3TBDMS,isomer #1	CCCCCCCCCN1CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CO	3074.8	Semi standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,3TBDMS,isomer #1	CCCCCCCCCN1CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CO	3041.8	Standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,3TBDMS,isomer #1	CCCCCCCCCN1CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CO	3002.4	Standard polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,3TBDMS,isomer #2	CCCCCCCCCN1CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1CO[Si](C)(C)C(C)(C)C	3097.9	Semi standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,3TBDMS,isomer #2	CCCCCCCCCN1CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1CO[Si](C)(C)C(C)(C)C	3091.8	Standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,3TBDMS,isomer #2	CCCCCCCCCN1CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1CO[Si](C)(C)C(C)(C)C	3045.7	Standard polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,3TBDMS,isomer #3	CCCCCCCCCN1CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1CO[Si](C)(C)C(C)(C)C	3107.5	Semi standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,3TBDMS,isomer #3	CCCCCCCCCN1CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1CO[Si](C)(C)C(C)(C)C	3143.9	Standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,3TBDMS,isomer #3	CCCCCCCCCN1CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1CO[Si](C)(C)C(C)(C)C	3063.2	Standard polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,3TBDMS,isomer #4	CCCCCCCCCN1CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CO[Si](C)(C)C(C)(C)C	3099.4	Semi standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,3TBDMS,isomer #4	CCCCCCCCCN1CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CO[Si](C)(C)C(C)(C)C	3092.5	Standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,3TBDMS,isomer #4	CCCCCCCCCN1CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CO[Si](C)(C)C(C)(C)C	3013.5	Standard polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,4TBDMS,isomer #1	CCCCCCCCCN1CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CO[Si](C)(C)C(C)(C)C	3338.7	Semi standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,4TBDMS,isomer #1	CCCCCCCCCN1CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CO[Si](C)(C)C(C)(C)C	3237.0	Standard non polar	33892256
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol,4TBDMS,isomer #1	CCCCCCCCCN1CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CO[Si](C)(C)C(C)(C)C	2869.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dj-6970000000-15edad50b8f957c52536	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol 10V, Positive-QTOF	splash10-0006-0090000000-89e239bc198bcef1df06	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol 20V, Positive-QTOF	splash10-0006-2390000000-f26aa3037e297e7cd817	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol 40V, Positive-QTOF	splash10-0a4i-9200000000-d84f842ab13807b98e4e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol 10V, Negative-QTOF	splash10-000i-0090000000-5345c3a32a23da85770a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol 20V, Negative-QTOF	splash10-000i-0090000000-8d2920ebb87c0fc57ec5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol 40V, Negative-QTOF	splash10-0btc-9620000000-38a4935399b7b8c5d30a	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

2521929

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3272526

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 (2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol (HMDB0242572)

MOL for HMDB0242572 ((2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol)

3D MOL for HMDB0242572 ((2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol)

3D SDF for HMDB0242572 ((2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol)

3D-SDF for HMDB0242572 ((2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol)

PDB for HMDB0242572 ((2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol)

3D PDB for HMDB0242572 ((2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol)

SMILES for HMDB0242572 ((2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol)

INCHI for HMDB0242572 ((2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol)

Structure for HMDB0242572 ((2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol)

3D Structure for HMDB0242572 ((2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra