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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:00:21 UTC

Update Date

2021-09-26 23:17:51 UTC

HMDB ID

HMDB0259982

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Zaldaride

Description

Zaldaride, also known as CGS 9343B or zaldaride maleate, belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds). Zaldaride is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Zaldaride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Zaldaride 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


  Mrv1572004221605052D          

 32 37  0  0  0  0            999 V2000
    1.6277   -0.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3034    1.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496   -4.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8146    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3258   -4.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087    1.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9723    0.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229   -3.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9947    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753   -3.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279   -2.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603   -1.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    1.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251   -2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576   -0.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9375   -0.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2372   -1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    0.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1545   -1.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725   -2.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    0.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2487   -2.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000    0.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5920   -1.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520   -0.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847   -2.0370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4400   -1.4724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8392    0.9717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517   -2.1091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5475   -0.7650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1808   -0.8503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 14  6  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 19  7  2  0  0  0  0
 19 17  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21  8  2  0  0  0  0
 22  9  2  0  0  0  0
 22 19  1  0  0  0  0
 23 10  2  0  0  0  0
 23 21  1  0  0  0  0
 24 11  2  0  0  0  0
 26  1  1  0  0  0  0
 26 18  1  0  0  0  0
 26 24  1  0  0  0  0
 27 21  1  0  0  0  0
 27 25  2  0  0  0  0
 28 15  1  0  0  0  0
 28 16  1  0  0  0  0
 28 18  1  0  0  0  0
 29 14  1  0  0  0  0
 29 22  1  0  0  0  0
 29 24  1  0  0  0  0
 30 20  1  0  0  0  0
 30 23  1  0  0  0  0
 30 25  1  0  0  0  0
 31 25  1  0  0  0  0
 32 17  1  0  0  0  0
 32 26  1  0  0  0  0
M  END

HMDB0259982
     RDKit          3D
Zaldaride
 60 65  0  0  0  0  0  0  0  0999 V2000
   -1.6356   -1.6863    1.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929   -0.8191    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017   -1.0348   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218   -0.6980    0.0459 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124   -1.0054   -0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3366    0.0707   -1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7721    1.0206   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1729    1.2474   -0.1753 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7975    2.4484   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650    3.6799   -0.5451 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    2.2965   -0.1387 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3204    0.9667    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4728    0.2248    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894   -1.1343    0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1883   -1.7841    0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -1.0561    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1166    0.3043    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    0.6619    1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052    0.5657    0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929    0.4252    1.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804    1.4119    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0857    1.3876    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6717    2.6250    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0365    2.8072   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7969    1.6858   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2565    0.3991   -0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8967    0.2840   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4309   -1.0592   -0.2576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1941   -2.0478   -0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4550   -3.2276   -0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278   -2.8916   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141   -1.5159    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9995   -1.1811    2.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179   -1.8824    2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103   -2.6260    1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1274   -0.5985   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842   -2.1490   -0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8309   -1.3081   -1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875   -1.9681   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2766   -0.4128   -1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369    0.6068   -2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873    2.0101   -0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9948    4.2762    0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4096    0.7486    0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2993   -1.6960    0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1015   -2.8550    0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586   -1.5065    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230   -0.2888    1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    1.5107    1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260    0.7085    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3866    1.3818   -0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3775    2.3865    0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0607    1.4214   -0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0636    3.5064    0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4894    3.8007    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8729    1.7824   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9158   -0.4402   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1940   -2.0381   -1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7528   -4.2188   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692   -3.5233   -0.0066 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
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  7 18  1  0
 18 19  1  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32  2  1  0
 19  4  1  0
 27 22  1  0
 32 28  1  0
 17  8  1  0
 17 12  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
 10 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 21 52  1  0
 21 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 29 58  1  0
 30 59  1  0
 31 60  1  0
M  END


  Mrv1572004221605052D          

 32 37  0  0  0  0            999 V2000
    1.6277   -0.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3034    1.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496   -4.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8146    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3258   -4.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087    1.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9723    0.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229   -3.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9947    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753   -3.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279   -2.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603   -1.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    1.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251   -2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576   -0.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9375   -0.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2372   -1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    0.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1545   -1.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725   -2.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    0.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2487   -2.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000    0.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5920   -1.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520   -0.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847   -2.0370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4400   -1.4724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8392    0.9717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517   -2.1091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5475   -0.7650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1808   -0.8503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 14  6  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 19  7  2  0  0  0  0
 19 17  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21  8  2  0  0  0  0
 22  9  2  0  0  0  0
 22 19  1  0  0  0  0
 23 10  2  0  0  0  0
 23 21  1  0  0  0  0
 24 11  2  0  0  0  0
 26  1  1  0  0  0  0
 26 18  1  0  0  0  0
 26 24  1  0  0  0  0
 27 21  1  0  0  0  0
 27 25  2  0  0  0  0
 28 15  1  0  0  0  0
 28 16  1  0  0  0  0
 28 18  1  0  0  0  0
 29 14  1  0  0  0  0
 29 22  1  0  0  0  0
 29 24  1  0  0  0  0
 30 20  1  0  0  0  0
 30 23  1  0  0  0  0
 30 25  1  0  0  0  0
 31 25  1  0  0  0  0
 32 17  1  0  0  0  0
 32 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259982

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(CN2CCC(CC2)N2C(O)=NC3=CC=CC=C23)OCC2=CC=CC=C2N2C=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C26H28N4O2/c1-26(24-11-6-14-29(24)22-9-4-2-7-19(22)17-32-26)18-28-15-12-20(13-16-28)30-23-10-5-3-8-21(23)27-25(30)31/h2-11,14,20H,12-13,15-18H2,1H3,(H,27,31)

> <INCHI_KEY>
HTGCJAAPDHZCHL-UHFFFAOYSA-N

> <FORMULA>
C26H28N4O2

> <MOLECULAR_WEIGHT>
428.536

> <EXACT_MASS>
428.221226158

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
47.35436637089998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[1-({7-methyl-8-oxa-2-azatricyclo[8.4.0.0²,⁶]tetradeca-1(14),3,5,10,12-pentaen-7-yl}methyl)piperidin-4-yl]-1H-1,3-benzodiazol-2-ol

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
4.541259274333334

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.670362635657714

> <JCHEM_PKA_STRONGEST_BASIC>
8.939568566833517

> <JCHEM_POLAR_SURFACE_AREA>
55.45

> <JCHEM_REFRACTIVITY>
134.91950000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[1-({7-methyl-8-oxa-2-azatricyclo[8.4.0.0²,⁶]tetradeca-1(14),3,5,10,12-pentaen-7-yl}methyl)piperidin-4-yl]-1,3-benzodiazol-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259982
     RDKit          3D
Zaldaride
 60 65  0  0  0  0  0  0  0  0999 V2000
   -1.6356   -1.6863    1.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929   -0.8191    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017   -1.0348   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218   -0.6980    0.0459 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124   -1.0054   -0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3366    0.0707   -1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7721    1.0206   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1729    1.2474   -0.1753 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7975    2.4484   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650    3.6799   -0.5451 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    2.2965   -0.1387 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3204    0.9667    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4728    0.2248    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894   -1.1343    0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1883   -1.7841    0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -1.0561    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1166    0.3043    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    0.6619    1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052    0.5657    0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929    0.4252    1.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804    1.4119    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0857    1.3876    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6717    2.6250    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0365    2.8072   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7969    1.6858   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2565    0.3991   -0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8967    0.2840   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4309   -1.0592   -0.2576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1941   -2.0478   -0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4550   -3.2276   -0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278   -2.8916   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141   -1.5159    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9995   -1.1811    2.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179   -1.8824    2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103   -2.6260    1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1274   -0.5985   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842   -2.1490   -0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8309   -1.3081   -1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875   -1.9681   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2766   -0.4128   -1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369    0.6068   -2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873    2.0101   -0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9948    4.2762    0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4096    0.7486    0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2993   -1.6960    0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1015   -2.8550    0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586   -1.5065    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230   -0.2888    1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    1.5107    1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260    0.7085    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3866    1.3818   -0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3775    2.3865    0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0607    1.4214   -0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0636    3.5064    0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4894    3.8007    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8729    1.7824   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9158   -0.4402   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1940   -2.0381   -1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7528   -4.2188   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692   -3.5233   -0.0066 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
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  7 18  1  0
 18 19  1  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32  2  1  0
 19  4  1  0
 27 22  1  0
 32 28  1  0
 17  8  1  0
 17 12  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
 10 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 21 52  1  0
 21 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 29 58  1  0
 30 59  1  0
 31 60  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       3.038  -0.805   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.900   2.093   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.013  -7.954   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.987   3.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.475  -8.037   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.003   2.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.282   0.683   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.709  -6.581   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.457   3.164   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.634  -6.747   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.874   1.245   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.799  -4.631   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.113  -2.054   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.502   3.131   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.287  -4.235   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.601  -1.658   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.350  -0.974   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.176  -2.352   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.751   0.513   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.288  -3.541   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.869  -5.291   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.839   1.754   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.331  -5.374   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.293   0.648   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.972  -2.966   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.577  -0.865   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -4.265  -3.802   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       2.688  -2.748   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       5.300   1.814   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      -1.777  -3.937   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0      -2.889  -1.428   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.937  -1.587   0.000  0.00  0.00           O+0
CONECT    1   26                                                            
CONECT    2    4    7                                                       
CONECT    3    5    8                                                       
CONECT    4    2    9                                                       
CONECT    5    3   10                                                       
CONECT    6   11   14                                                       
CONECT    7    2   19                                                       
CONECT    8    3   21                                                       
CONECT    9    4   22                                                       
CONECT   10    5   23                                                       
CONECT   11    6   24                                                       
CONECT   12   15   20                                                       
CONECT   13   16   20                                                       
CONECT   14    6   29                                                       
CONECT   15   12   28                                                       
CONECT   16   13   28                                                       
CONECT   17   19   32                                                       
CONECT   18   26   28                                                       
CONECT   19    7   17   22                                                  
CONECT   20   12   13   30                                                  
CONECT   21    8   23   27                                                  
CONECT   22    9   19   29                                                  
CONECT   23   10   21   30                                                  
CONECT   24   11   26   29                                                  
CONECT   25   27   30   31                                                  
CONECT   26    1   18   24   32                                             
CONECT   27   21   25                                                       
CONECT   28   15   16   18                                                  
CONECT   29   14   22   24                                                  
CONECT   30   20   23   25                                                  
CONECT   31   25                                                            
CONECT   32   17   26                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   74    0
END

COMPND    HMDB0259982
HETATM    1  C1  UNL     1      -1.636  -1.686   1.846  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.993  -0.819   0.622  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.902  -1.035  -0.363  1.00  0.00           C  
HETATM    4  N1  UNL     1       0.422  -0.698   0.046  1.00  0.00           N  
HETATM    5  C4  UNL     1       1.412  -1.005  -0.956  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.337   0.071  -1.350  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.772   1.021  -0.281  1.00  0.00           C  
HETATM    8  N2  UNL     1       4.173   1.247  -0.175  1.00  0.00           N  
HETATM    9  C7  UNL     1       4.797   2.448  -0.295  1.00  0.00           C  
HETATM   10  O1  UNL     1       4.165   3.680  -0.545  1.00  0.00           O  
HETATM   11  N3  UNL     1       6.120   2.297  -0.139  1.00  0.00           N  
HETATM   12  C8  UNL     1       6.320   0.967   0.083  1.00  0.00           C  
HETATM   13  C9  UNL     1       7.473   0.225   0.311  1.00  0.00           C  
HETATM   14  C10 UNL     1       7.389  -1.134   0.509  1.00  0.00           C  
HETATM   15  C11 UNL     1       6.188  -1.784   0.487  1.00  0.00           C  
HETATM   16  C12 UNL     1       5.042  -1.056   0.261  1.00  0.00           C  
HETATM   17  C13 UNL     1       5.117   0.304   0.062  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.097   0.662   1.039  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.605   0.566   0.669  1.00  0.00           C  
HETATM   20  O2  UNL     1      -2.193   0.425   1.079  1.00  0.00           O  
HETATM   21  C16 UNL     1      -2.580   1.412   0.195  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.086   1.388   0.021  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.672   2.625   0.081  1.00  0.00           C  
HETATM   24  C19 UNL     1      -6.037   2.807  -0.037  1.00  0.00           C  
HETATM   25  C20 UNL     1      -6.797   1.686  -0.219  1.00  0.00           C  
HETATM   26  C21 UNL     1      -6.256   0.399  -0.288  1.00  0.00           C  
HETATM   27  C22 UNL     1      -4.897   0.284  -0.165  1.00  0.00           C  
HETATM   28  N4  UNL     1      -4.431  -1.059  -0.258  1.00  0.00           N  
HETATM   29  C23 UNL     1      -5.194  -2.048  -0.710  1.00  0.00           C  
HETATM   30  C24 UNL     1      -4.455  -3.228  -0.675  1.00  0.00           C  
HETATM   31  C25 UNL     1      -3.228  -2.892  -0.185  1.00  0.00           C  
HETATM   32  C26 UNL     1      -3.214  -1.516   0.079  1.00  0.00           C  
HETATM   33  H1  UNL     1      -0.999  -1.181   2.563  1.00  0.00           H  
HETATM   34  H2  UNL     1      -2.618  -1.882   2.365  1.00  0.00           H  
HETATM   35  H3  UNL     1      -1.210  -2.626   1.455  1.00  0.00           H  
HETATM   36  H4  UNL     1      -1.127  -0.599  -1.371  1.00  0.00           H  
HETATM   37  H5  UNL     1      -0.884  -2.149  -0.573  1.00  0.00           H  
HETATM   38  H6  UNL     1       0.831  -1.308  -1.879  1.00  0.00           H  
HETATM   39  H7  UNL     1       1.888  -1.968  -0.639  1.00  0.00           H  
HETATM   40  H8  UNL     1       3.277  -0.413  -1.750  1.00  0.00           H  
HETATM   41  H9  UNL     1       1.937   0.607  -2.263  1.00  0.00           H  
HETATM   42  H10 UNL     1       2.287   2.010  -0.550  1.00  0.00           H  
HETATM   43  H11 UNL     1       3.995   4.276   0.267  1.00  0.00           H  
HETATM   44  H12 UNL     1       8.410   0.749   0.326  1.00  0.00           H  
HETATM   45  H13 UNL     1       8.299  -1.696   0.686  1.00  0.00           H  
HETATM   46  H14 UNL     1       6.102  -2.855   0.641  1.00  0.00           H  
HETATM   47  H15 UNL     1       4.059  -1.506   0.230  1.00  0.00           H  
HETATM   48  H16 UNL     1       2.423  -0.289   1.460  1.00  0.00           H  
HETATM   49  H17 UNL     1       2.156   1.511   1.749  1.00  0.00           H  
HETATM   50  H18 UNL     1       0.026   0.708   1.571  1.00  0.00           H  
HETATM   51  H19 UNL     1       0.387   1.382  -0.080  1.00  0.00           H  
HETATM   52  H20 UNL     1      -2.378   2.386   0.687  1.00  0.00           H  
HETATM   53  H21 UNL     1      -2.061   1.421  -0.764  1.00  0.00           H  
HETATM   54  H22 UNL     1      -4.064   3.506   0.226  1.00  0.00           H  
HETATM   55  H23 UNL     1      -6.489   3.801   0.014  1.00  0.00           H  
HETATM   56  H24 UNL     1      -7.873   1.782  -0.315  1.00  0.00           H  
HETATM   57  H25 UNL     1      -6.916  -0.440  -0.425  1.00  0.00           H  
HETATM   58  H26 UNL     1      -6.194  -2.038  -1.064  1.00  0.00           H  
HETATM   59  H27 UNL     1      -4.753  -4.219  -0.966  1.00  0.00           H  
HETATM   60  H28 UNL     1      -2.369  -3.523  -0.007  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   20   32
CONECT    3    4   36   37
CONECT    4    5   19
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8   18   42
CONECT    8    9   17
CONECT    9   10   11   11
CONECT   10   43
CONECT   11   12
CONECT   12   13   13   17
CONECT   13   14   44
CONECT   14   15   15   45
CONECT   15   16   46
CONECT   16   17   17   47
CONECT   18   19   48   49
CONECT   19   50   51
CONECT   20   21
CONECT   21   22   52   53
CONECT   22   23   23   27
CONECT   23   24   54
CONECT   24   25   25   55
CONECT   25   26   56
CONECT   26   27   27   57
CONECT   27   28
CONECT   28   29   32
CONECT   29   30   30   58
CONECT   30   31   59
CONECT   31   32   32   60
END

HMDB0259982
     RDKit          3D
Zaldaride
 60 65  0  0  0  0  0  0  0  0999 V2000
   -1.6356   -1.6863    1.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929   -0.8191    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017   -1.0348   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218   -0.6980    0.0459 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124   -1.0054   -0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3366    0.0707   -1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7721    1.0206   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1729    1.2474   -0.1753 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7975    2.4484   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650    3.6799   -0.5451 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    2.2965   -0.1387 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3204    0.9667    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4728    0.2248    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894   -1.1343    0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1883   -1.7841    0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -1.0561    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1166    0.3043    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    0.6619    1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052    0.5657    0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929    0.4252    1.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804    1.4119    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0857    1.3876    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6717    2.6250    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0365    2.8072   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7969    1.6858   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2565    0.3991   -0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8967    0.2840   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4309   -1.0592   -0.2576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1941   -2.0478   -0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4550   -3.2276   -0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278   -2.8916   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141   -1.5159    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9995   -1.1811    2.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179   -1.8824    2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103   -2.6260    1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1274   -0.5985   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842   -2.1490   -0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8309   -1.3081   -1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875   -1.9681   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2766   -0.4128   -1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369    0.6068   -2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873    2.0101   -0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9948    4.2762    0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4096    0.7486    0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2993   -1.6960    0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1015   -2.8550    0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586   -1.5065    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230   -0.2888    1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    1.5107    1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260    0.7085    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3866    1.3818   -0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3775    2.3865    0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0607    1.4214   -0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0636    3.5064    0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4894    3.8007    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8729    1.7824   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1940   -2.0381   -1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7528   -4.2188   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692   -3.5233   -0.0066 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
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  7 18  1  0
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  1 33  1  0
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 29 58  1  0
 30 59  1  0
 31 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
CGS 9343b	MeSH
CGS-9343b	MeSH
CGS 9343b Maleate	MeSH
Zaldaride maleate	MeSH
1,3-Dihydro-1-(1-((4-methyl-4H,6H-pyrrolo(1,2a)(4,1)-benzoxazepin-4-yl)methyl)-4-piperidinyl)-2H-benzimidazol-2-one	MeSH

Chemical Formula

C₂₆H₂₈N₄O₂

Average Molecular Weight

428.536

Monoisotopic Molecular Weight

428.221226158

IUPAC Name

1-[1-({7-methyl-8-oxa-2-azatricyclo[8.4.0.0²,⁶]tetradeca-1(14),3,5,10,12-pentaen-7-yl}methyl)piperidin-4-yl]-1H-1,3-benzodiazol-2-ol

Traditional Name

1-[1-({7-methyl-8-oxa-2-azatricyclo[8.4.0.0²,⁶]tetradeca-1(14),3,5,10,12-pentaen-7-yl}methyl)piperidin-4-yl]-1,3-benzodiazol-2-ol

CAS Registry Number

Not Available

SMILES

CC1(CN2CCC(CC2)N2C(O)=NC3=CC=CC=C23)OCC2=CC=CC=C2N2C=CC=C12

InChI Identifier

InChI=1S/C26H28N4O2/c1-26(24-11-6-14-29(24)22-9-4-2-7-19(22)17-32-26)18-28-15-12-20(13-16-28)30-23-10-5-3-8-21(23)27-25(30)31/h2-11,14,20H,12-13,15-18H2,1H3,(H,27,31)

InChI Key

HTGCJAAPDHZCHL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzimidazoles

Sub Class

Not Available

Direct Parent

Benzimidazoles

Alternative Parents

Substituents

Benzimidazole
Aralkylamine
N-substituted imidazole
Piperidine
Benzenoid
Azole
Imidazole
Heteroaromatic compound
Pyrrole
Tertiary aliphatic amine
Tertiary amine
Dialkyl ether
Ether
Oxacycle
Azacycle
Hydrocarbon derivative
Organopnictogen compound
Amine
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen 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)

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	4.39	ALOGPS
logP	4.54	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.67	ChemAxon
pKa (Strongest Basic)	8.94	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	134.92 m³·mol⁻¹	ChemAxon
Polarizability	47.35 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	206.229	32859911
AllCCS	[M+H-H2O]+	203.991	32859911
AllCCS	[M+Na]+	208.871	32859911
AllCCS	[M+NH4]+	208.284	32859911
AllCCS	[M-H]-	201.339	32859911
AllCCS	[M+Na-2H]-	201.26	32859911
AllCCS	[M+HCOO]-	201.327	32859911
DeepCCS	[M-2H]-	228.92	30932474
DeepCCS	[M+Na]+	204.148	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Zaldaride	CC1(CN2CCC(CC2)N2C(O)=NC3=CC=CC=C23)OCC2=CC=CC=C2N2C=CC=C12	5060.5	Standard polar	33892256
Zaldaride	CC1(CN2CCC(CC2)N2C(O)=NC3=CC=CC=C23)OCC2=CC=CC=C2N2C=CC=C12	3431.9	Standard non polar	33892256
Zaldaride	CC1(CN2CCC(CC2)N2C(O)=NC3=CC=CC=C23)OCC2=CC=CC=C2N2C=CC=C12	3811.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Zaldaride GC-MS (Non-derivatized) - 70eV, Positive	splash10-01r2-4981500000-1ed57823089094046638	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zaldaride GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zaldaride GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zaldaride GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	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 - Zaldaride 10V, Positive-QTOF	splash10-004i-0000900000-f1e83505612b87ebae4b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zaldaride 20V, Positive-QTOF	splash10-004i-0370900000-23de19763a9500edcddd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zaldaride 40V, Positive-QTOF	splash10-014r-9740000000-97feca36022a29c148ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zaldaride 10V, Negative-QTOF	splash10-004i-0000900000-6fc60a2349afda81675a	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zaldaride 20V, Negative-QTOF	splash10-005a-0818900000-b2419e7f751aa1b92d63	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zaldaride 40V, Negative-QTOF	splash10-001l-2900000000-7f01cdf9b6b7b1ba43b0	2016-08-04	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

65909

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 Zaldaride (HMDB0259982)

MOL for HMDB0259982 (Zaldaride)

3D MOL for HMDB0259982 (Zaldaride)

3D SDF for HMDB0259982 (Zaldaride)

3D-SDF for HMDB0259982 (Zaldaride)

PDB for HMDB0259982 (Zaldaride)

3D PDB for HMDB0259982 (Zaldaride)

SMILES for HMDB0259982 (Zaldaride)

INCHI for HMDB0259982 (Zaldaride)

Structure for HMDB0259982 (Zaldaride)

3D Structure for HMDB0259982 (Zaldaride)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra