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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:02:28 UTC

Update Date

2021-09-26 23:12:15 UTC

HMDB ID

HMDB0256527

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Piboserod

Description

Piboserod belongs to the class of organic compounds known as indolecarboxamides and derivatives. Indolecarboxamides and derivatives are compounds containing a carboxamide group attached to an indole. Piboserod is a drug which is used for the treatment of atrial fibrillation and irritable bowel syndrome (ibs). Based on a literature review a significant number of articles have been published on Piboserod. This compound has been identified in human blood as reported by (PMID: 31557052 ). Piboserod is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Piboserod 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

  Mrv0541 02231217582D          

 27 30  0  0  0  0            999 V2000
    5.2402   -2.2223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206   -0.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5930    1.3710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4496   -0.6915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1476   -3.1986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1640    0.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1640    1.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8785    0.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8785    1.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5930    0.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4496    0.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3074    1.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3074    2.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7351   -1.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7351   -1.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025   -2.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7126   -3.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0219    3.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0676   -2.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226   -3.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5546   -3.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8201   -2.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299   -2.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575   -3.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0219    3.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156   -3.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 22  1  0  0  0  0
  2 15  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END

HMDB0256527
     RDKit          3D
Piboserod
 58 61  0  0  0  0  0  0  0  0999 V2000
    6.4110   -2.6780    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3256   -1.5627    0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8891   -0.4350    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    0.7781    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    0.5717   -0.5331 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606   -0.1051    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4590    0.6726    0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1602    1.6019   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859    2.5481   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649    1.7463    0.0542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500    0.9471   -0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834    0.9047   -2.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934    0.1679   -0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3862    0.0205    0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4754   -0.7826    0.7169 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6793   -1.1387   -0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6345   -1.9308   -1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6005   -2.1293   -2.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6135   -1.5403   -3.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509   -0.7475   -2.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7050   -0.5634   -1.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1718   -1.0895    1.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1429   -0.0519    2.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9574    0.8303    3.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127    0.4923    2.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    2.4203   -1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187    1.3611   -1.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3340   -2.2945    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0320   -3.5262    1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5834   -2.9210   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1347   -1.2397    1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4371   -2.0035    0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629   -0.7468   -1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8794   -0.1109    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6249    1.5339   -0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9731    1.2642    1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564   -1.0213   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292   -0.4135    1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5870    1.2653    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6142   -0.0232    0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823    1.0692   -1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032    3.0021    0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698    3.3211   -1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177    1.7432    1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4193   -2.3952   -0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3367   -2.7373   -3.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5486   -1.6693   -4.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8731   -0.2882   -3.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2453   -1.3233    1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871   -2.0809    2.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0687    0.5695    2.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2435   -0.5643    3.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2560    1.8899    2.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4537    0.8138    4.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504    2.8658   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2160    3.1461   -1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556    0.7583   -2.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2755    1.8086   -2.1592 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  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  8 26  1  0
 26 27  1  0
 27  5  1  0
 21 13  1  0
 25 14  1  0
 21 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 27 58  1  0
M  END

  Mrv0541 02231217582D          

 27 30  0  0  0  0            999 V2000
    5.2402   -2.2223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206   -0.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5930    1.3710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4496   -0.6915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1476   -3.1986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1640    0.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1640    1.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8785    0.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8785    1.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5930    0.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4496    0.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3074    1.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3074    2.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7351   -1.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7351   -1.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025   -2.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7126   -3.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0219    3.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0676   -2.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226   -3.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5546   -3.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8201   -2.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299   -2.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575   -3.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0219    3.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156   -3.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 22  1  0  0  0  0
  2 15  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256527

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCN1CCC(CNC(=O)C2=C3OCCCN3C3=CC=CC=C23)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H31N3O2/c1-2-3-11-24-13-9-17(10-14-24)16-23-21(26)20-18-7-4-5-8-19(18)25-12-6-15-27-22(20)25/h4-5,7-8,17H,2-3,6,9-16H2,1H3,(H,23,26)

> <INCHI_KEY>
KVCSJPATKXABRQ-UHFFFAOYSA-N

> <FORMULA>
C22H31N3O2

> <MOLECULAR_WEIGHT>
369.5004

> <EXACT_MASS>
369.241627251

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
44.35926933351812

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1-butylpiperidin-4-yl)methyl]-2H,3H,4H-[1,3]oxazino[3,2-a]indole-10-carboxamide

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.001360663666667

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.300042401905536

> <JCHEM_PKA_STRONGEST_BASIC>
9.803288004870137

> <JCHEM_POLAR_SURFACE_AREA>
46.5

> <JCHEM_REFRACTIVITY>
108.7719

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
piboserod

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256527
     RDKit          3D
Piboserod
 58 61  0  0  0  0  0  0  0  0999 V2000
    6.4110   -2.6780    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3256   -1.5627    0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8891   -0.4350    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    0.7781    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    0.5717   -0.5331 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606   -0.1051    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4590    0.6726    0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1602    1.6019   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859    2.5481   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649    1.7463    0.0542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500    0.9471   -0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834    0.9047   -2.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934    0.1679   -0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3862    0.0205    0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4754   -0.7826    0.7169 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6793   -1.1387   -0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6345   -1.9308   -1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6005   -2.1293   -2.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6135   -1.5403   -3.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509   -0.7475   -2.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7050   -0.5634   -1.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1718   -1.0895    1.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1429   -0.0519    2.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9574    0.8303    3.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127    0.4923    2.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    2.4203   -1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187    1.3611   -1.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3340   -2.2945    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0320   -3.5262    1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5834   -2.9210   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1347   -1.2397    1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4371   -2.0035    0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629   -0.7468   -1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8794   -0.1109    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6249    1.5339   -0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9731    1.2642    1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564   -1.0213   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292   -0.4135    1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5870    1.2653    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6142   -0.0232    0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823    1.0692   -1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032    3.0021    0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698    3.3211   -1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177    1.7432    1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4193   -2.3952   -0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3367   -2.7373   -3.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5486   -1.6693   -4.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8731   -0.2882   -3.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2453   -1.3233    1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871   -2.0809    2.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0687    0.5695    2.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2435   -0.5643    3.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2560    1.8899    2.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4537    0.8138    4.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504    2.8658   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2160    3.1461   -1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556    0.7583   -2.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2755    1.8086   -2.1592 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  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  8 26  1  0
 26 27  1  0
 27  5  1  0
 21 13  1  0
 25 14  1  0
 21 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 27 58  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       9.782  -4.148   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       5.638  -1.291   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0      12.307   2.559   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       8.306  -1.291   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       7.742  -5.971   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       9.639   1.019   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.639   2.559   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.973   0.249   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.973   3.329   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.307   1.019   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.306   0.249   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.640   3.329   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.640   4.869   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.972  -3.601   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.972  -2.061   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.218  -4.506   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.797  -7.179   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.974   5.639   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.726  -4.506   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.202  -5.971   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.369  -6.858   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.864  -5.332   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.162  -4.148   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.147  -7.179   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.974   7.179   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.080  -5.332   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.576  -6.858   0.000  0.00  0.00           C+0
CONECT    1   16   22                                                       
CONECT    2   15                                                            
CONECT    3    9   10   12                                                  
CONECT    4   11   15                                                       
CONECT    5   16   17   20                                                  
CONECT    6    7    8   11                                                  
CONECT    7    6    9                                                       
CONECT    8    6   10                                                       
CONECT    9    3    7                                                       
CONECT   10    3    8                                                       
CONECT   11    4    6                                                       
CONECT   12    3   13                                                       
CONECT   13   12   18                                                       
CONECT   14   15   16   19                                                  
CONECT   15    2    4   14                                                  
CONECT   16    1    5   14                                                  
CONECT   17    5   21                                                       
CONECT   18   13   25                                                       
CONECT   19   14   20   23                                                  
CONECT   20    5   19   24                                                  
CONECT   21   17   22                                                       
CONECT   22    1   21                                                       
CONECT   23   19   26                                                       
CONECT   24   20   27                                                       
CONECT   25   18                                                            
CONECT   26   23   27                                                       
CONECT   27   24   26                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0256527
HETATM    1  C1  UNL     1       6.411  -2.678   0.836  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.326  -1.563   0.867  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.889  -0.435   0.067  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.023   0.778   0.013  1.00  0.00           C  
HETATM    5  N1  UNL     1       3.756   0.572  -0.533  1.00  0.00           N  
HETATM    6  C5  UNL     1       2.761  -0.105   0.131  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.459   0.673   0.329  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.160   1.602  -0.824  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.086   2.548  -0.318  1.00  0.00           C  
HETATM   10  N2  UNL     1      -1.065   1.746   0.054  1.00  0.00           N  
HETATM   11  C9  UNL     1      -1.750   0.947  -0.898  1.00  0.00           C  
HETATM   12  O1  UNL     1      -1.383   0.905  -2.108  1.00  0.00           O  
HETATM   13  C10 UNL     1      -2.893   0.168  -0.467  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.386   0.020   0.814  1.00  0.00           C  
HETATM   15  N3  UNL     1      -4.475  -0.783   0.717  1.00  0.00           N  
HETATM   16  C12 UNL     1      -4.679  -1.139  -0.562  1.00  0.00           C  
HETATM   17  C13 UNL     1      -5.635  -1.931  -1.186  1.00  0.00           C  
HETATM   18  C14 UNL     1      -5.601  -2.129  -2.550  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.613  -1.540  -3.309  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.651  -0.747  -2.714  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.705  -0.563  -1.348  1.00  0.00           C  
HETATM   22  C18 UNL     1      -5.172  -1.089   1.914  1.00  0.00           C  
HETATM   23  C19 UNL     1      -5.143  -0.052   2.964  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.957   0.830   3.042  1.00  0.00           C  
HETATM   25  O2  UNL     1      -3.013   0.492   2.060  1.00  0.00           O  
HETATM   26  C21 UNL     1       2.420   2.420  -1.165  1.00  0.00           C  
HETATM   27  C22 UNL     1       3.419   1.361  -1.637  1.00  0.00           C  
HETATM   28  H1  UNL     1       7.334  -2.295   1.320  1.00  0.00           H  
HETATM   29  H2  UNL     1       6.032  -3.526   1.441  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.583  -2.921  -0.213  1.00  0.00           H  
HETATM   31  H4  UNL     1       5.135  -1.240   1.900  1.00  0.00           H  
HETATM   32  H5  UNL     1       4.437  -2.003   0.360  1.00  0.00           H  
HETATM   33  H6  UNL     1       6.063  -0.747  -1.010  1.00  0.00           H  
HETATM   34  H7  UNL     1       6.879  -0.111   0.503  1.00  0.00           H  
HETATM   35  H8  UNL     1       5.625   1.534  -0.614  1.00  0.00           H  
HETATM   36  H9  UNL     1       4.973   1.264   1.056  1.00  0.00           H  
HETATM   37  H10 UNL     1       2.456  -1.021  -0.420  1.00  0.00           H  
HETATM   38  H11 UNL     1       3.029  -0.414   1.185  1.00  0.00           H  
HETATM   39  H12 UNL     1       1.587   1.265   1.258  1.00  0.00           H  
HETATM   40  H13 UNL     1       0.614  -0.023   0.513  1.00  0.00           H  
HETATM   41  H14 UNL     1       0.882   1.069  -1.732  1.00  0.00           H  
HETATM   42  H15 UNL     1       0.503   3.002   0.622  1.00  0.00           H  
HETATM   43  H16 UNL     1      -0.170   3.321  -1.069  1.00  0.00           H  
HETATM   44  H17 UNL     1      -1.418   1.743   1.041  1.00  0.00           H  
HETATM   45  H18 UNL     1      -6.419  -2.395  -0.568  1.00  0.00           H  
HETATM   46  H19 UNL     1      -6.337  -2.737  -3.021  1.00  0.00           H  
HETATM   47  H20 UNL     1      -4.549  -1.669  -4.387  1.00  0.00           H  
HETATM   48  H21 UNL     1      -2.873  -0.288  -3.342  1.00  0.00           H  
HETATM   49  H22 UNL     1      -6.245  -1.323   1.646  1.00  0.00           H  
HETATM   50  H23 UNL     1      -4.787  -2.081   2.305  1.00  0.00           H  
HETATM   51  H24 UNL     1      -6.069   0.569   2.886  1.00  0.00           H  
HETATM   52  H25 UNL     1      -5.243  -0.564   3.964  1.00  0.00           H  
HETATM   53  H26 UNL     1      -4.256   1.890   2.844  1.00  0.00           H  
HETATM   54  H27 UNL     1      -3.454   0.814   4.043  1.00  0.00           H  
HETATM   55  H28 UNL     1       2.750   2.866  -0.200  1.00  0.00           H  
HETATM   56  H29 UNL     1       2.216   3.146  -1.951  1.00  0.00           H  
HETATM   57  H30 UNL     1       2.856   0.758  -2.387  1.00  0.00           H  
HETATM   58  H31 UNL     1       4.276   1.809  -2.159  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6   27
CONECT    6    7   37   38
CONECT    7    8   39   40
CONECT    8    9   26   41
CONECT    9   10   42   43
CONECT   10   11   44
CONECT   11   12   12   13
CONECT   13   14   14   21
CONECT   14   15   25
CONECT   15   16   22
CONECT   16   17   17   21
CONECT   17   18   45
CONECT   18   19   19   46
CONECT   19   20   47
CONECT   20   21   21   48
CONECT   22   23   49   50
CONECT   23   24   51   52
CONECT   24   25   53   54
CONECT   26   27   55   56
CONECT   27   57   58
END

HMDB0256527
     RDKit          3D
Piboserod
 58 61  0  0  0  0  0  0  0  0999 V2000
    6.4110   -2.6780    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3256   -1.5627    0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8891   -0.4350    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    0.7781    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    0.5717   -0.5331 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606   -0.1051    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4590    0.6726    0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1602    1.6019   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859    2.5481   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649    1.7463    0.0542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500    0.9471   -0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834    0.9047   -2.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934    0.1679   -0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3862    0.0205    0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4754   -0.7826    0.7169 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6793   -1.1387   -0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6345   -1.9308   -1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6005   -2.1293   -2.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6135   -1.5403   -3.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509   -0.7475   -2.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7050   -0.5634   -1.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1718   -1.0895    1.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1429   -0.0519    2.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9574    0.8303    3.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127    0.4923    2.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    2.4203   -1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187    1.3611   -1.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3340   -2.2945    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0320   -3.5262    1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5834   -2.9210   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1347   -1.2397    1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4371   -2.0035    0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629   -0.7468   -1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8794   -0.1109    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6249    1.5339   -0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9731    1.2642    1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564   -1.0213   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292   -0.4135    1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5870    1.2653    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6142   -0.0232    0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823    1.0692   -1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032    3.0021    0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698    3.3211   -1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177    1.7432    1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4193   -2.3952   -0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3367   -2.7373   -3.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5486   -1.6693   -4.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8731   -0.2882   -3.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2453   -1.3233    1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871   -2.0809    2.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0687    0.5695    2.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2435   -0.5643    3.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2560    1.8899    2.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4537    0.8138    4.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504    2.8658   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2160    3.1461   -1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556    0.7583   -2.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2755    1.8086   -2.1592 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
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 11 13  1  0
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 19 20  1  0
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 15 22  1  0
 22 23  1  0
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 24 25  1  0
  8 26  1  0
 26 27  1  0
 27  5  1  0
 21 13  1  0
 25 14  1  0
 21 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
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 17 45  1  0
 18 46  1  0
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 20 48  1  0
 22 49  1  0
 22 50  1  0
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 26 55  1  0
 26 56  1  0
 27 57  1  0
 27 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
SB-207266Piboserod	ChEMBL

Chemical Formula

C₂₂H₃₁N₃O₂

Average Molecular Weight

369.5004

Monoisotopic Molecular Weight

369.241627251

IUPAC Name

N-[(1-butylpiperidin-4-yl)methyl]-2H,3H,4H-[1,3]oxazino[3,2-a]indole-10-carboxamide

Traditional Name

piboserod

CAS Registry Number

Not Available

SMILES

CCCCN1CCC(CNC(=O)C2=C3OCCCN3C3=CC=CC=C23)CC1

InChI Identifier

InChI=1S/C22H31N3O2/c1-2-3-11-24-13-9-17(10-14-24)16-23-21(26)20-18-7-4-5-8-19(18)25-12-6-15-27-22(20)25/h4-5,7-8,17H,2-3,6,9-16H2,1H3,(H,23,26)

InChI Key

KVCSJPATKXABRQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolecarboxamides and derivatives. Indolecarboxamides and derivatives are compounds containing a carboxamide group attached to an indole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolecarboxylic acids and derivatives

Direct Parent

Indolecarboxamides and derivatives

Alternative Parents

Substituents

Indolecarboxamide derivative
Indole
Pyrrole-3-carboxamide
Pyrrole-3-carboxylic acid or derivatives
Alkyl aryl ether
Piperidine
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrole
Vinylogous amide
Tertiary amine
Secondary carboxylic acid amide
Amino acid or derivatives
Tertiary aliphatic amine
Carboxamide group
Oxacycle
Azacycle
Carboxylic acid derivative
Ether
Amine
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0256527)

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	3.54	ALOGPS
logP	3	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	14.3	ChemAxon
pKa (Strongest Basic)	9.8	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.5 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	108.77 m³·mol⁻¹	ChemAxon
Polarizability	44.36 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	228.329	30932474
DeepCCS	[M+Na]+	204.619	30932474
AllCCS	[M+H]+	190.1	32859911
AllCCS	[M+H-H2O]+	187.5	32859911
AllCCS	[M+NH4]+	192.4	32859911
AllCCS	[M+Na]+	193.0	32859911
AllCCS	[M-H]-	187.0	32859911
AllCCS	[M+Na-2H]-	187.5	32859911
AllCCS	[M+HCOO]-	188.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Piboserod	CCCCN1CCC(CNC(=O)C2=C3OCCCN3C3=CC=CC=C23)CC1	3778.9	Standard polar	33892256
Piboserod	CCCCN1CCC(CNC(=O)C2=C3OCCCN3C3=CC=CC=C23)CC1	3189.7	Standard non polar	33892256
Piboserod	CCCCN1CCC(CNC(=O)C2=C3OCCCN3C3=CC=CC=C23)CC1	3437.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Piboserod,1TMS,isomer #1	CCCCN1CCC(CN(C(=O)C2=C3OCCCN3C3=CC=CC=C23)[Si](C)(C)C)CC1	3153.9	Semi standard non polar	33892256
Piboserod,1TMS,isomer #1	CCCCN1CCC(CN(C(=O)C2=C3OCCCN3C3=CC=CC=C23)[Si](C)(C)C)CC1	2993.0	Standard non polar	33892256
Piboserod,1TMS,isomer #1	CCCCN1CCC(CN(C(=O)C2=C3OCCCN3C3=CC=CC=C23)[Si](C)(C)C)CC1	4031.7	Standard polar	33892256
Piboserod,1TBDMS,isomer #1	CCCCN1CCC(CN(C(=O)C2=C3OCCCN3C3=CC=CC=C23)[Si](C)(C)C(C)(C)C)CC1	3347.6	Semi standard non polar	33892256
Piboserod,1TBDMS,isomer #1	CCCCN1CCC(CN(C(=O)C2=C3OCCCN3C3=CC=CC=C23)[Si](C)(C)C(C)(C)C)CC1	3178.9	Standard non polar	33892256
Piboserod,1TBDMS,isomer #1	CCCCN1CCC(CN(C(=O)C2=C3OCCCN3C3=CC=CC=C23)[Si](C)(C)C(C)(C)C)CC1	4106.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Piboserod GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fbc-7595000000-9fead2c4e80d212fb5af	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Piboserod 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 - Piboserod 10V, Positive-QTOF	splash10-0uk9-1559000000-f8c9832c3d23f06c933a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piboserod 20V, Positive-QTOF	splash10-0udi-4961000000-5c3d72176625441088da	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piboserod 40V, Positive-QTOF	splash10-0a4l-9310000000-908b905a3401e786e04d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piboserod 10V, Negative-QTOF	splash10-014i-0419000000-9405030c58b2499d931f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piboserod 20V, Negative-QTOF	splash10-01x0-0902000000-39eb77514e63819551b7	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piboserod 40V, Negative-QTOF	splash10-03kc-1900000000-6a489a15dba72e8585fd	2017-07-26	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

DB04873

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

154413

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Piboserod

METLIN ID

Not Available

PubChem Compound

Not Available

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 Piboserod (HMDB0256527)

MOL for HMDB0256527 (Piboserod)

3D MOL for HMDB0256527 (Piboserod)

3D SDF for HMDB0256527 (Piboserod)

3D-SDF for HMDB0256527 (Piboserod)

PDB for HMDB0256527 (Piboserod)

3D PDB for HMDB0256527 (Piboserod)

SMILES for HMDB0256527 (Piboserod)

INCHI for HMDB0256527 (Piboserod)

Structure for HMDB0256527 (Piboserod)

3D Structure for HMDB0256527 (Piboserod)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra