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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:21:20 UTC

Update Date

2021-09-26 23:11:32 UTC

HMDB ID

HMDB0256095

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Palustrine

Description

13-(1-hydroxypropyl)-1H,4H,5H,6H,7H,8H,9H,10H,11H,13H,14H,16aH-pyrido[2,1-d]1,5,9-triazacyclotridecan-2-ol belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. Based on a literature review very few articles have been published on 13-(1-hydroxypropyl)-1H,4H,5H,6H,7H,8H,9H,10H,11H,13H,14H,16aH-pyrido[2,1-d]1,5,9-triazacyclotridecan-2-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Palustrine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Palustrine 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

HMDB0256095
     RDKit          3D
Palustrine
 53 54  0  0  0  0  0  0  0  0999 V2000
   -4.4634    2.6085   -0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140    1.5109   -1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5244    0.6883    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8664    0.2137    0.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762   -0.5148    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2889   -1.4978    1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -2.8405    0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490   -2.7822    0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406   -1.4698    1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7481   -1.6302    1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329   -1.9515   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887   -2.3565   -1.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175   -1.7994   -0.5507 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077   -1.4302    0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7956   -0.7362   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9599    0.6827    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9367    1.6236   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470    1.0220   -0.4647 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971    1.7464    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2782    1.3673   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264    0.8640    0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2788   -0.4196    0.3521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7562    3.0015   -1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0476    3.3763   -0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3390    2.1669   -0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7475    0.8856   -1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194    1.8528   -1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081    1.3295    1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2828    0.3090    1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880   -1.0423   -0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082   -1.1636    2.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3679   -1.5027    1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2395   -3.7199    0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647   -3.6704    0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9719   -1.2227    2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889   -2.5377    1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476   -0.7978    1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624   -1.9669   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9428   -2.3684    0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539   -0.7558    1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7104   -1.2923    0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6932   -0.7297   -1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8684    0.6687    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9723    1.0165    0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3515    1.9495   -1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507    2.5272    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846    1.0343   -1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288    1.5564    1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280    2.8227    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1156    2.3044   -0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117    0.6600   -1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114    1.6732    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1269    0.7370    1.5922 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22  5  1  0
 22  9  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
M  END


  Mrv1533004171521552D          

 22 23  0  0  0  0            999 V2000
    0.1932   -4.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1385   -4.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240   -3.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643   -4.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7692   -2.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0290   -2.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258   -1.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6597   -1.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   -1.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1276   -1.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299   -0.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018    0.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1531   -0.2145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4595   -0.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516   -1.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063   -2.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6208   -2.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756   -3.5192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901   -3.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498   -3.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950   -2.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547   -2.4267    0.0000 N   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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  2  0  0  0  0
 11 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
  5 22  1  0  0  0  0
  9 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256095

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(O)C1CC=CC2CC(=O)NCCCCNCCCN12

> <INCHI_IDENTIFIER>
InChI=1S/C17H31N3O2/c1-2-16(21)15-8-5-7-14-13-17(22)19-11-4-3-9-18-10-6-12-20(14)15/h5,7,14-16,18,21H,2-4,6,8-13H2,1H3,(H,19,22)

> <INCHI_KEY>
YBZUGUWOQLUNKD-UHFFFAOYSA-N

> <FORMULA>
C17H31N3O2

> <MOLECULAR_WEIGHT>
309.454

> <EXACT_MASS>
309.24162725

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
35.47787572768192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-(1-hydroxypropyl)-1H,2H,3H,4H,5H,6H,7H,8H,9H,10H,11H,13H,14H,16aH-pyrido[2,1-d]1,5,9-triazacyclotridecan-2-one

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
0.4361342356666656

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.207517798749357

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.442143664772075

> <JCHEM_PKA_STRONGEST_BASIC>
9.919697083057384

> <JCHEM_POLAR_SURFACE_AREA>
64.6

> <JCHEM_REFRACTIVITY>
90.30189999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-(1-hydroxypropyl)-1H,3H,4H,5H,6H,7H,8H,9H,10H,11H,13H,14H,16aH-pyrido[2,1-d]1,5,9-triazacyclotridecan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256095
     RDKit          3D
Palustrine
 53 54  0  0  0  0  0  0  0  0999 V2000
   -4.4634    2.6085   -0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140    1.5109   -1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5244    0.6883    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8664    0.2137    0.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762   -0.5148    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2889   -1.4978    1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -2.8405    0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490   -2.7822    0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406   -1.4698    1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7481   -1.6302    1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329   -1.9515   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887   -2.3565   -1.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175   -1.7994   -0.5507 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077   -1.4302    0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7956   -0.7362   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9599    0.6827    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9367    1.6236   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470    1.0220   -0.4647 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971    1.7464    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2782    1.3673   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264    0.8640    0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2788   -0.4196    0.3521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7562    3.0015   -1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0476    3.3763   -0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3390    2.1669   -0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7475    0.8856   -1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194    1.8528   -1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081    1.3295    1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2828    0.3090    1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880   -1.0423   -0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082   -1.1636    2.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3679   -1.5027    1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2395   -3.7199    0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647   -3.6704    0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9719   -1.2227    2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889   -2.5377    1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476   -0.7978    1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624   -1.9669   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9428   -2.3684    0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539   -0.7558    1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7104   -1.2923    0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6932   -0.7297   -1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8684    0.6687    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9723    1.0165    0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3515    1.9495   -1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507    2.5272    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846    1.0343   -1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288    1.5564    1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280    2.8227    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1156    2.3044   -0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117    0.6600   -1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114    1.6732    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1269    0.7370    1.5922 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22  5  1  0
 22  9  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       0.361  -9.317   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.258  -7.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.538  -6.923   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.920  -7.603   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.436  -5.387   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.054  -4.707   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.048  -3.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.231  -2.313   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.613  -2.993   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.972  -1.996   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.349  -0.503   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.363   0.680   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       5.886  -0.400   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       6.458  -1.830   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.936  -2.639   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.038  -4.176   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.759  -5.033   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       6.861  -6.569   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       5.581  -7.426   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.200  -6.746   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.097  -5.210   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       2.716  -4.530   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   22                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    5    9                                                  
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0256095
HETATM    1  C1  UNL     1      -4.463   2.608  -0.948  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.414   1.511  -1.039  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.524   0.688   0.241  1.00  0.00           C  
HETATM    4  O1  UNL     1      -4.866   0.214   0.175  1.00  0.00           O  
HETATM    5  C4  UNL     1      -2.676  -0.515   0.256  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.289  -1.498   1.273  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.682  -2.840   0.914  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.349  -2.782   0.868  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.741  -1.470   1.168  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.748  -1.630   1.079  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.233  -1.952  -0.272  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.489  -2.357  -1.205  1.00  0.00           O  
HETATM   13  N1  UNL     1       2.617  -1.799  -0.551  1.00  0.00           N  
HETATM   14  C11 UNL     1       3.608  -1.430   0.419  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.796  -0.736  -0.243  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.960   0.683   0.269  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.937   1.624  -0.328  1.00  0.00           C  
HETATM   18  N2  UNL     1       2.647   1.022  -0.465  1.00  0.00           N  
HETATM   19  C15 UNL     1       1.597   1.746   0.237  1.00  0.00           C  
HETATM   20  C16 UNL     1       0.278   1.367  -0.375  1.00  0.00           C  
HETATM   21  C17 UNL     1      -0.726   0.864   0.638  1.00  0.00           C  
HETATM   22  N3  UNL     1      -1.279  -0.420   0.352  1.00  0.00           N  
HETATM   23  H1  UNL     1      -4.756   3.001  -1.925  1.00  0.00           H  
HETATM   24  H2  UNL     1      -4.048   3.376  -0.267  1.00  0.00           H  
HETATM   25  H3  UNL     1      -5.339   2.167  -0.414  1.00  0.00           H  
HETATM   26  H4  UNL     1      -3.747   0.886  -1.922  1.00  0.00           H  
HETATM   27  H5  UNL     1      -2.419   1.853  -1.282  1.00  0.00           H  
HETATM   28  H6  UNL     1      -3.508   1.330   1.136  1.00  0.00           H  
HETATM   29  H7  UNL     1      -5.283   0.309   1.061  1.00  0.00           H  
HETATM   30  H8  UNL     1      -2.888  -1.042  -0.735  1.00  0.00           H  
HETATM   31  H9  UNL     1      -3.008  -1.164   2.275  1.00  0.00           H  
HETATM   32  H10 UNL     1      -4.368  -1.503   1.133  1.00  0.00           H  
HETATM   33  H11 UNL     1      -3.240  -3.720   0.721  1.00  0.00           H  
HETATM   34  H12 UNL     1      -0.765  -3.670   0.621  1.00  0.00           H  
HETATM   35  H13 UNL     1      -0.972  -1.223   2.231  1.00  0.00           H  
HETATM   36  H14 UNL     1       0.989  -2.538   1.712  1.00  0.00           H  
HETATM   37  H15 UNL     1       1.248  -0.798   1.572  1.00  0.00           H  
HETATM   38  H16 UNL     1       2.962  -1.967  -1.542  1.00  0.00           H  
HETATM   39  H17 UNL     1       3.943  -2.368   0.951  1.00  0.00           H  
HETATM   40  H18 UNL     1       3.254  -0.756   1.205  1.00  0.00           H  
HETATM   41  H19 UNL     1       5.710  -1.292   0.056  1.00  0.00           H  
HETATM   42  H20 UNL     1       4.693  -0.730  -1.333  1.00  0.00           H  
HETATM   43  H21 UNL     1       4.868   0.669   1.383  1.00  0.00           H  
HETATM   44  H22 UNL     1       5.972   1.017   0.021  1.00  0.00           H  
HETATM   45  H23 UNL     1       4.352   1.950  -1.313  1.00  0.00           H  
HETATM   46  H24 UNL     1       3.851   2.527   0.285  1.00  0.00           H  
HETATM   47  H25 UNL     1       2.385   1.034  -1.478  1.00  0.00           H  
HETATM   48  H26 UNL     1       1.629   1.556   1.330  1.00  0.00           H  
HETATM   49  H27 UNL     1       1.828   2.823   0.103  1.00  0.00           H  
HETATM   50  H28 UNL     1      -0.116   2.304  -0.872  1.00  0.00           H  
HETATM   51  H29 UNL     1       0.412   0.660  -1.218  1.00  0.00           H  
HETATM   52  H30 UNL     1      -1.411   1.673   0.857  1.00  0.00           H  
HETATM   53  H31 UNL     1      -0.127   0.737   1.592  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4    5   28
CONECT    4   29
CONECT    5    6   22   30
CONECT    6    7   31   32
CONECT    7    8    8   33
CONECT    8    9   34
CONECT    9   10   22   35
CONECT   10   11   36   37
CONECT   11   12   12   13
CONECT   13   14   38
CONECT   14   15   39   40
CONECT   15   16   41   42
CONECT   16   17   43   44
CONECT   17   18   45   46
CONECT   18   19   47
CONECT   19   20   48   49
CONECT   20   21   50   51
CONECT   21   22   52   53
END

HMDB0256095
     RDKit          3D
Palustrine
 53 54  0  0  0  0  0  0  0  0999 V2000
   -4.4634    2.6085   -0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140    1.5109   -1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5244    0.6883    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8664    0.2137    0.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762   -0.5148    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2889   -1.4978    1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -2.8405    0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490   -2.7822    0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406   -1.4698    1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7481   -1.6302    1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329   -1.9515   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887   -2.3565   -1.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175   -1.7994   -0.5507 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077   -1.4302    0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7956   -0.7362   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9599    0.6827    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9367    1.6236   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470    1.0220   -0.4647 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971    1.7464    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2782    1.3673   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264    0.8640    0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2788   -0.4196    0.3521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7562    3.0015   -1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0476    3.3763   -0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3390    2.1669   -0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7475    0.8856   -1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194    1.8528   -1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081    1.3295    1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2828    0.3090    1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880   -1.0423   -0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082   -1.1636    2.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3679   -1.5027    1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2395   -3.7199    0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647   -3.6704    0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9719   -1.2227    2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889   -2.5377    1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476   -0.7978    1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624   -1.9669   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9428   -2.3684    0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539   -0.7558    1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7104   -1.2923    0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6932   -0.7297   -1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8684    0.6687    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9723    1.0165    0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3515    1.9495   -1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507    2.5272    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846    1.0343   -1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288    1.5564    1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280    2.8227    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1156    2.3044   -0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117    0.6600   -1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114    1.6732    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1269    0.7370    1.5922 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22  5  1  0
 22  9  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₃₁N₃O₂

Average Molecular Weight

309.454

Monoisotopic Molecular Weight

309.24162725

IUPAC Name

13-(1-hydroxypropyl)-1H,2H,3H,4H,5H,6H,7H,8H,9H,10H,11H,13H,14H,16aH-pyrido[2,1-d]1,5,9-triazacyclotridecan-2-one

Traditional Name

13-(1-hydroxypropyl)-1H,3H,4H,5H,6H,7H,8H,9H,10H,11H,13H,14H,16aH-pyrido[2,1-d]1,5,9-triazacyclotridecan-2-one

CAS Registry Number

Not Available

SMILES

CCC(O)C1CC=CC2CC(=O)NCCCCNCCCN12

InChI Identifier

InChI=1S/C17H31N3O2/c1-2-16(21)15-8-5-7-14-13-17(22)19-11-4-3-9-18-10-6-12-20(14)15/h5,7,14-16,18,21H,2-4,6,8-13H2,1H3,(H,19,22)

InChI Key

YBZUGUWOQLUNKD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolactams

Sub Class

Not Available

Direct Parent

Macrolactams

Alternative Parents

Substituents

Macrolactam
1,2-aminoalcohol
Amino acid or derivatives
Carboxamide group
Lactam
Secondary alcohol
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Carboxylic acid derivative
Secondary aliphatic amine
Azacycle
Organoheterocyclic compound
Secondary amine
Hydrocarbon derivative
Alcohol
Organic nitrogen compound
Organic oxide
Carbonyl group
Organonitrogen compound
Organooxygen compound
Amine
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	0.86	ALOGPS
logP	0.44	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	14.44	ChemAxon
pKa (Strongest Basic)	9.92	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	64.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	90.3 m³·mol⁻¹	ChemAxon
Polarizability	35.48 Å³	ChemAxon
Number of Rings	2	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-2H]-	201.326	30932474
DeepCCS	[M+Na]+	176.891	30932474
AllCCS	[M+H]+	178.1	32859911
AllCCS	[M+H-H2O]+	174.9	32859911
AllCCS	[M+NH4]+	181.1	32859911
AllCCS	[M+Na]+	182.0	32859911
AllCCS	[M-H]-	180.9	32859911
AllCCS	[M+Na-2H]-	181.4	32859911
AllCCS	[M+HCOO]-	182.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.3152 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.07 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	422.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	191.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	118.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	168.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	58.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	269.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	261.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	886.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	612.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	71.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	605.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	190.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	208.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	857.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	618.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	193.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Palustrine	CCC(O)C1CC=CC2CC(=O)NCCCCNCCCN12	3383.7	Standard polar	33892256
Palustrine	CCC(O)C1CC=CC2CC(=O)NCCCCNCCCN12	2694.9	Standard non polar	33892256
Palustrine	CCC(O)C1CC=CC2CC(=O)NCCCCNCCCN12	2640.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Palustrine,2TMS,isomer #1	CCC(O[Si](C)(C)C)C1CC=CC2CC(=O)N([Si](C)(C)C)CCCCNCCCN21	2692.4	Semi standard non polar	33892256
Palustrine,2TMS,isomer #1	CCC(O[Si](C)(C)C)C1CC=CC2CC(=O)N([Si](C)(C)C)CCCCNCCCN21	2753.1	Standard non polar	33892256
Palustrine,2TMS,isomer #1	CCC(O[Si](C)(C)C)C1CC=CC2CC(=O)N([Si](C)(C)C)CCCCNCCCN21	3828.5	Standard polar	33892256
Palustrine,2TMS,isomer #2	CCC(O[Si](C)(C)C)C1CC=CC2CC(=O)NCCCCN([Si](C)(C)C)CCCN21	2809.7	Semi standard non polar	33892256
Palustrine,2TMS,isomer #2	CCC(O[Si](C)(C)C)C1CC=CC2CC(=O)NCCCCN([Si](C)(C)C)CCCN21	2765.0	Standard non polar	33892256
Palustrine,2TMS,isomer #2	CCC(O[Si](C)(C)C)C1CC=CC2CC(=O)NCCCCN([Si](C)(C)C)CCCN21	3934.6	Standard polar	33892256
Palustrine,2TMS,isomer #3	CCC(O)C1CC=CC2CC(=O)N([Si](C)(C)C)CCCCN([Si](C)(C)C)CCCN21	2769.9	Semi standard non polar	33892256
Palustrine,2TMS,isomer #3	CCC(O)C1CC=CC2CC(=O)N([Si](C)(C)C)CCCCN([Si](C)(C)C)CCCN21	2861.8	Standard non polar	33892256
Palustrine,2TMS,isomer #3	CCC(O)C1CC=CC2CC(=O)N([Si](C)(C)C)CCCCN([Si](C)(C)C)CCCN21	3817.4	Standard polar	33892256
Palustrine,3TMS,isomer #1	CCC(O[Si](C)(C)C)C1CC=CC2CC(=O)N([Si](C)(C)C)CCCCN([Si](C)(C)C)CCCN21	2806.2	Semi standard non polar	33892256
Palustrine,3TMS,isomer #1	CCC(O[Si](C)(C)C)C1CC=CC2CC(=O)N([Si](C)(C)C)CCCCN([Si](C)(C)C)CCCN21	2889.4	Standard non polar	33892256
Palustrine,3TMS,isomer #1	CCC(O[Si](C)(C)C)C1CC=CC2CC(=O)N([Si](C)(C)C)CCCCN([Si](C)(C)C)CCCN21	3688.0	Standard polar	33892256
Palustrine,2TBDMS,isomer #1	CCC(O[Si](C)(C)C(C)(C)C)C1CC=CC2CC(=O)N([Si](C)(C)C(C)(C)C)CCCCNCCCN21	3112.8	Semi standard non polar	33892256
Palustrine,2TBDMS,isomer #1	CCC(O[Si](C)(C)C(C)(C)C)C1CC=CC2CC(=O)N([Si](C)(C)C(C)(C)C)CCCCNCCCN21	3269.8	Standard non polar	33892256
Palustrine,2TBDMS,isomer #1	CCC(O[Si](C)(C)C(C)(C)C)C1CC=CC2CC(=O)N([Si](C)(C)C(C)(C)C)CCCCNCCCN21	3987.8	Standard polar	33892256
Palustrine,2TBDMS,isomer #2	CCC(O[Si](C)(C)C(C)(C)C)C1CC=CC2CC(=O)NCCCCN([Si](C)(C)C(C)(C)C)CCCN21	3238.0	Semi standard non polar	33892256
Palustrine,2TBDMS,isomer #2	CCC(O[Si](C)(C)C(C)(C)C)C1CC=CC2CC(=O)NCCCCN([Si](C)(C)C(C)(C)C)CCCN21	3262.9	Standard non polar	33892256
Palustrine,2TBDMS,isomer #2	CCC(O[Si](C)(C)C(C)(C)C)C1CC=CC2CC(=O)NCCCCN([Si](C)(C)C(C)(C)C)CCCN21	4117.6	Standard polar	33892256
Palustrine,2TBDMS,isomer #3	CCC(O)C1CC=CC2CC(=O)N([Si](C)(C)C(C)(C)C)CCCCN([Si](C)(C)C(C)(C)C)CCCN21	3248.9	Semi standard non polar	33892256
Palustrine,2TBDMS,isomer #3	CCC(O)C1CC=CC2CC(=O)N([Si](C)(C)C(C)(C)C)CCCCN([Si](C)(C)C(C)(C)C)CCCN21	3324.6	Standard non polar	33892256
Palustrine,2TBDMS,isomer #3	CCC(O)C1CC=CC2CC(=O)N([Si](C)(C)C(C)(C)C)CCCCN([Si](C)(C)C(C)(C)C)CCCN21	4013.4	Standard polar	33892256
Palustrine,3TBDMS,isomer #1	CCC(O[Si](C)(C)C(C)(C)C)C1CC=CC2CC(=O)N([Si](C)(C)C(C)(C)C)CCCCN([Si](C)(C)C(C)(C)C)CCCN21	3468.3	Semi standard non polar	33892256
Palustrine,3TBDMS,isomer #1	CCC(O[Si](C)(C)C(C)(C)C)C1CC=CC2CC(=O)N([Si](C)(C)C(C)(C)C)CCCCN([Si](C)(C)C(C)(C)C)CCCN21	3561.7	Standard non polar	33892256
Palustrine,3TBDMS,isomer #1	CCC(O[Si](C)(C)C(C)(C)C)C1CC=CC2CC(=O)N([Si](C)(C)C(C)(C)C)CCCCN([Si](C)(C)C(C)(C)C)CCCN21	3893.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Palustrine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-4090000000-3d4100c42a997695b702	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palustrine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palustrine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palustrine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palustrine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palustrine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palustrine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palustrine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	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

3683355

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4485538

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 Palustrine (HMDB0256095)

MOL for HMDB0256095 (Palustrine)

3D MOL for HMDB0256095 (Palustrine)

3D SDF for HMDB0256095 (Palustrine)

3D-SDF for HMDB0256095 (Palustrine)

PDB for HMDB0256095 (Palustrine)

3D PDB for HMDB0256095 (Palustrine)

SMILES for HMDB0256095 (Palustrine)

INCHI for HMDB0256095 (Palustrine)

Structure for HMDB0256095 (Palustrine)

3D Structure for HMDB0256095 (Palustrine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra