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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:17:58 UTC

Update Date

2021-09-26 23:14:47 UTC

HMDB ID

HMDB0258102

Secondary Accession Numbers

None

Metabolite Identification

Common Name

o2',o3',o5'-Tri-acetyl-n6-(3-hydroxyphenyl)adenosine

Description

[3,4-bis(acetyloxy)-5-{6-[(3-hydroxyphenyl)amino]-9H-purin-9-yl}oxolan-2-yl]methyl acetate belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. Based on a literature review very few articles have been published on [3,4-bis(acetyloxy)-5-{6-[(3-hydroxyphenyl)amino]-9H-purin-9-yl}oxolan-2-yl]methyl acetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). O2',o3',o5'-tri-acetyl-n6-(3-hydroxyphenyl)adenosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically o2',o3',o5'-Tri-acetyl-n6-(3-hydroxyphenyl)adenosine 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


  Mrv1652309112121182D          

 35 38  0  0  0  0            999 V2000
   -3.4441    0.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6904    1.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0230    0.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042    1.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3240    2.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    2.8505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1490    2.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955    3.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406    4.2713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025    3.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  7 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END

HMDB0258102
     RDKit          3D
o2',o3',o5'-Tri-acetyl-n6-(3-hydroxyphenyl)adenosine
 58 61  0  0  0  0  0  0  0  0999 V2000
   -3.6063    5.2648    1.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6510    3.7752    1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7397    3.0858    2.5131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5931    3.1513    0.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6134    1.7808   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912    0.9866    0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3657    0.9939    1.9262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826   -0.1018    2.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362    0.2981    1.6666 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2753    1.5566    1.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734    1.6007    1.2189 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429    0.4180    0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130   -0.0810   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769    0.8097   -0.2985 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0375    0.4918   -1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2470   -0.6475   -1.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4167   -0.9211   -2.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519   -0.0399   -2.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2890    1.1177   -1.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3560    2.0378   -1.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1262    1.3840   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7367   -1.3524   -0.4528 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7046   -2.1649   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003   -1.6341    0.5157 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6579   -0.3832    0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2428   -1.1605    1.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6659   -2.3935    1.3765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960   -3.4953    2.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6171   -4.8616    1.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2420   -3.3194    2.6444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5355   -0.4708    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7085   -0.8555   -0.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8348   -1.3965   -1.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1993   -1.7555   -2.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7936   -1.5633   -2.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6504    5.6228    1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905    5.5951    2.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467    5.6068    0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6064    1.3886    0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5980    1.7337   -1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438    1.4792    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5187   -0.2288    3.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581    2.3894    2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300    1.8067    0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4853   -1.3884   -1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5058   -1.8651   -3.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3831   -0.2295   -2.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0714    1.9621   -0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    2.2891   -0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7101   -3.1996   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1804   -1.2661    2.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9772   -5.0316    1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832   -5.1174    2.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749   -5.5678    1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6839   -0.6543   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4865   -0.9050   -2.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8451   -1.8963   -1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1718   -2.6785   -2.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 13 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  8 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 26 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 31  6  1  0
 25  9  1  0
 25 12  1  0
 21 15  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  8 42  1  0
 10 43  1  0
 14 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 20 48  1  0
 21 49  1  0
 23 50  1  0
 26 51  1  0
 29 52  1  0
 29 53  1  0
 29 54  1  0
 31 55  1  0
 34 56  1  0
 34 57  1  0
 34 58  1  0
M  END


  Mrv1652309112121182D          

 35 38  0  0  0  0            999 V2000
   -3.4441    0.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6904    1.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0230    0.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042    1.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3240    2.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    2.8505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1490    2.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955    3.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406    4.2713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025    3.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  7 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258102

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OCC1OC(C(OC(C)=O)C1OC(C)=O)N1C=NC2=C1N=CN=C2NC1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23N5O8/c1-11(28)32-8-16-18(33-12(2)29)19(34-13(3)30)22(35-16)27-10-25-17-20(23-9-24-21(17)27)26-14-5-4-6-15(31)7-14/h4-7,9-10,16,18-19,22,31H,8H2,1-3H3,(H,23,24,26)

> <INCHI_KEY>
IUDLPZTURGVXEA-UHFFFAOYSA-N

> <FORMULA>
C22H23N5O8

> <MOLECULAR_WEIGHT>
485.453

> <EXACT_MASS>
485.154662721

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
47.858927659170746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3,4-bis(acetyloxy)-5-{6-[(3-hydroxyphenyl)amino]-9H-purin-9-yl}oxolan-2-yl]methyl acetate

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
1.1976987669999997

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.92299456736471

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.66093536797711

> <JCHEM_PKA_STRONGEST_BASIC>
2.262830853570303

> <JCHEM_POLAR_SURFACE_AREA>
163.99

> <JCHEM_REFRACTIVITY>
116.4168

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3,4-bis(acetyloxy)-5-{6-[(3-hydroxyphenyl)amino]purin-9-yl}oxolan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258102
     RDKit          3D
o2',o3',o5'-Tri-acetyl-n6-(3-hydroxyphenyl)adenosine
 58 61  0  0  0  0  0  0  0  0999 V2000
   -3.6063    5.2648    1.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6510    3.7752    1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7397    3.0858    2.5131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5931    3.1513    0.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6134    1.7808   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912    0.9866    0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3657    0.9939    1.9262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826   -0.1018    2.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362    0.2981    1.6666 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2753    1.5566    1.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734    1.6007    1.2189 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429    0.4180    0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130   -0.0810   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769    0.8097   -0.2985 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0375    0.4918   -1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2470   -0.6475   -1.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4167   -0.9211   -2.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519   -0.0399   -2.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2890    1.1177   -1.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3560    2.0378   -1.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1262    1.3840   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7367   -1.3524   -0.4528 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7046   -2.1649   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003   -1.6341    0.5157 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6579   -0.3832    0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2428   -1.1605    1.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6659   -2.3935    1.3765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960   -3.4953    2.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6171   -4.8616    1.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2420   -3.3194    2.6444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5355   -0.4708    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7085   -0.8555   -0.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8348   -1.3965   -1.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1993   -1.7555   -2.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7936   -1.5633   -2.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6504    5.6228    1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905    5.5951    2.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467    5.6068    0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6064    1.3886    0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5980    1.7337   -1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438    1.4792    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5187   -0.2288    3.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581    2.3894    2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300    1.8067    0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4853   -1.3884   -1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5058   -1.8651   -3.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3831   -0.2295   -2.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0714    1.9621   -0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    2.2891   -0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7101   -3.1996   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1804   -1.2661    2.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9772   -5.0316    1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832   -5.1174    2.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749   -5.5678    1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6839   -0.6543   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4865   -0.9050   -2.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8451   -1.8963   -1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1718   -2.6785   -2.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 13 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  8 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 26 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 31  6  1  0
 25  9  1  0
 25 12  1  0
 21 15  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  8 42  1  0
 10 43  1  0
 14 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 20 48  1  0
 21 49  1  0
 23 50  1  0
 26 51  1  0
 29 52  1  0
 29 53  1  0
 29 54  1  0
 31 55  1  0
 34 56  1  0
 34 57  1  0
 34 58  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -6.429   1.544   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.022   2.171   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.776   1.266   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -4.861   3.702   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.454   4.329   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.208   3.424   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.744   3.899   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.161   2.654   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.208   1.884   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       2.530  -4.383   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       1.197  -5.153   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.197  -6.693   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.137  -7.463   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.471  -6.693   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.471  -5.153   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.137  -4.383   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.137  -9.003   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.701   2.654   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.471   3.987   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.701   5.321   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.011   3.987   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.268   5.364   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.298   6.509   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.822   7.973   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.805   6.188   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8   32                                                  
CONECT    8    7    9   28                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    6                                                       
CONECT   11    9   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   11   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   23                                                            
CONECT   28    8   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32    7   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0258102
HETATM    1  C1  UNL     1      -3.606   5.265   1.509  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.651   3.775   1.474  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.740   3.086   2.513  1.00  0.00           O  
HETATM    4  O2  UNL     1      -3.593   3.151   0.275  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.613   1.781  -0.012  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.491   0.987   0.541  1.00  0.00           C  
HETATM    7  O3  UNL     1      -2.366   0.994   1.926  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.483  -0.102   2.182  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.236   0.298   1.667  1.00  0.00           N  
HETATM   10  C6  UNL     1       0.275   1.557   1.831  1.00  0.00           C  
HETATM   11  N2  UNL     1       1.473   1.601   1.219  1.00  0.00           N  
HETATM   12  C7  UNL     1       1.743   0.418   0.673  1.00  0.00           C  
HETATM   13  C8  UNL     1       2.813  -0.081  -0.058  1.00  0.00           C  
HETATM   14  N3  UNL     1       3.877   0.810  -0.298  1.00  0.00           N  
HETATM   15  C9  UNL     1       5.037   0.492  -1.022  1.00  0.00           C  
HETATM   16  C10 UNL     1       5.247  -0.647  -1.756  1.00  0.00           C  
HETATM   17  C11 UNL     1       6.417  -0.921  -2.440  1.00  0.00           C  
HETATM   18  C12 UNL     1       7.452  -0.040  -2.416  1.00  0.00           C  
HETATM   19  C13 UNL     1       7.289   1.118  -1.694  1.00  0.00           C  
HETATM   20  O4  UNL     1       8.356   2.038  -1.662  1.00  0.00           O  
HETATM   21  C14 UNL     1       6.126   1.384  -1.017  1.00  0.00           C  
HETATM   22  N4  UNL     1       2.737  -1.352  -0.453  1.00  0.00           N  
HETATM   23  C15 UNL     1       1.705  -2.165  -0.191  1.00  0.00           C  
HETATM   24  N5  UNL     1       0.700  -1.634   0.516  1.00  0.00           N  
HETATM   25  C16 UNL     1       0.658  -0.383   0.965  1.00  0.00           C  
HETATM   26  C17 UNL     1      -2.243  -1.161   1.442  1.00  0.00           C  
HETATM   27  O5  UNL     1      -1.666  -2.393   1.376  1.00  0.00           O  
HETATM   28  C18 UNL     1      -2.196  -3.495   2.003  1.00  0.00           C  
HETATM   29  C19 UNL     1      -1.617  -4.862   1.969  1.00  0.00           C  
HETATM   30  O6  UNL     1      -3.242  -3.319   2.644  1.00  0.00           O  
HETATM   31  C20 UNL     1      -2.535  -0.471   0.150  1.00  0.00           C  
HETATM   32  O7  UNL     1      -3.708  -0.856  -0.486  1.00  0.00           O  
HETATM   33  C21 UNL     1      -3.835  -1.396  -1.744  1.00  0.00           C  
HETATM   34  C22 UNL     1      -5.199  -1.755  -2.275  1.00  0.00           C  
HETATM   35  O8  UNL     1      -2.794  -1.563  -2.389  1.00  0.00           O  
HETATM   36  H1  UNL     1      -4.650   5.623   1.339  1.00  0.00           H  
HETATM   37  H2  UNL     1      -3.190   5.595   2.478  1.00  0.00           H  
HETATM   38  H3  UNL     1      -2.947   5.607   0.667  1.00  0.00           H  
HETATM   39  H4  UNL     1      -4.606   1.389   0.354  1.00  0.00           H  
HETATM   40  H5  UNL     1      -3.598   1.734  -1.144  1.00  0.00           H  
HETATM   41  H6  UNL     1      -1.544   1.479   0.167  1.00  0.00           H  
HETATM   42  H7  UNL     1      -1.519  -0.229   3.283  1.00  0.00           H  
HETATM   43  H8  UNL     1      -0.158   2.389   2.342  1.00  0.00           H  
HETATM   44  H9  UNL     1       3.830   1.807   0.078  1.00  0.00           H  
HETATM   45  H10 UNL     1       4.485  -1.388  -1.835  1.00  0.00           H  
HETATM   46  H11 UNL     1       6.506  -1.865  -3.010  1.00  0.00           H  
HETATM   47  H12 UNL     1       8.383  -0.230  -2.944  1.00  0.00           H  
HETATM   48  H13 UNL     1       9.071   1.962  -0.926  1.00  0.00           H  
HETATM   49  H14 UNL     1       6.039   2.289  -0.469  1.00  0.00           H  
HETATM   50  H15 UNL     1       1.710  -3.200  -0.550  1.00  0.00           H  
HETATM   51  H16 UNL     1      -3.180  -1.266   2.075  1.00  0.00           H  
HETATM   52  H17 UNL     1      -0.977  -5.032   1.088  1.00  0.00           H  
HETATM   53  H18 UNL     1      -1.083  -5.117   2.906  1.00  0.00           H  
HETATM   54  H19 UNL     1      -2.475  -5.568   1.890  1.00  0.00           H  
HETATM   55  H20 UNL     1      -1.684  -0.654  -0.528  1.00  0.00           H  
HETATM   56  H21 UNL     1      -5.487  -0.905  -2.935  1.00  0.00           H  
HETATM   57  H22 UNL     1      -5.845  -1.896  -1.405  1.00  0.00           H  
HETATM   58  H23 UNL     1      -5.172  -2.679  -2.876  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   39   40
CONECT    6    7   31   41
CONECT    7    8
CONECT    8    9   26   42
CONECT    9   10   25
CONECT   10   11   11   43
CONECT   11   12
CONECT   12   13   13   25
CONECT   13   14   22
CONECT   14   15   44
CONECT   15   16   16   21
CONECT   16   17   45
CONECT   17   18   18   46
CONECT   18   19   47
CONECT   19   20   21   21
CONECT   20   48
CONECT   21   49
CONECT   22   23   23
CONECT   23   24   50
CONECT   24   25   25
CONECT   26   27   31   51
CONECT   27   28
CONECT   28   29   30   30
CONECT   29   52   53   54
CONECT   31   32   55
CONECT   32   33
CONECT   33   34   35   35
CONECT   34   56   57   58
END

HMDB0258102
     RDKit          3D
o2',o3',o5'-Tri-acetyl-n6-(3-hydroxyphenyl)adenosine
 58 61  0  0  0  0  0  0  0  0999 V2000
   -3.6063    5.2648    1.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6510    3.7752    1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7397    3.0858    2.5131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5931    3.1513    0.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6134    1.7808   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912    0.9866    0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3657    0.9939    1.9262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826   -0.1018    2.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362    0.2981    1.6666 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2753    1.5566    1.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734    1.6007    1.2189 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429    0.4180    0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130   -0.0810   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769    0.8097   -0.2985 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0375    0.4918   -1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2470   -0.6475   -1.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4167   -0.9211   -2.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519   -0.0399   -2.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2890    1.1177   -1.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3560    2.0378   -1.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1262    1.3840   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7367   -1.3524   -0.4528 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7046   -2.1649   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003   -1.6341    0.5157 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6579   -0.3832    0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2428   -1.1605    1.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6659   -2.3935    1.3765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960   -3.4953    2.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6171   -4.8616    1.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2420   -3.3194    2.6444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5355   -0.4708    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7085   -0.8555   -0.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8348   -1.3965   -1.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1993   -1.7555   -2.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7936   -1.5633   -2.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6504    5.6228    1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905    5.5951    2.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467    5.6068    0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6064    1.3886    0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5980    1.7337   -1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438    1.4792    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5187   -0.2288    3.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581    2.3894    2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300    1.8067    0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4853   -1.3884   -1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5058   -1.8651   -3.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3831   -0.2295   -2.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0714    1.9621   -0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    2.2891   -0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7101   -3.1996   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1804   -1.2661    2.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9772   -5.0316    1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832   -5.1174    2.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749   -5.5678    1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6839   -0.6543   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4865   -0.9050   -2.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8451   -1.8963   -1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1718   -2.6785   -2.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 13 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  8 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 26 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 31  6  1  0
 25  9  1  0
 25 12  1  0
 21 15  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  8 42  1  0
 10 43  1  0
 14 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 20 48  1  0
 21 49  1  0
 23 50  1  0
 26 51  1  0
 29 52  1  0
 29 53  1  0
 29 54  1  0
 31 55  1  0
 34 56  1  0
 34 57  1  0
 34 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[3,4-Bis(acetyloxy)-5-{6-[(3-hydroxyphenyl)amino]-9H-purin-9-yl}oxolan-2-yl]methyl acetic acid	Generator

Chemical Formula

C₂₂H₂₃N₅O₈

Average Molecular Weight

485.453

Monoisotopic Molecular Weight

485.154662721

IUPAC Name

[3,4-bis(acetyloxy)-5-{6-[(3-hydroxyphenyl)amino]-9H-purin-9-yl}oxolan-2-yl]methyl acetate

Traditional Name

[3,4-bis(acetyloxy)-5-{6-[(3-hydroxyphenyl)amino]purin-9-yl}oxolan-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OCC1OC(C(OC(C)=O)C1OC(C)=O)N1C=NC2=C1N=CN=C2NC1=CC(O)=CC=C1

InChI Identifier

InChI=1S/C22H23N5O8/c1-11(28)32-8-16-18(33-12(2)29)19(34-13(3)30)22(35-16)27-10-25-17-20(23-9-24-21(17)27)26-14-5-4-6-15(31)7-14/h4-7,9-10,16,18-19,22,31H,8H2,1-3H3,(H,23,24,26)

InChI Key

IUDLPZTURGVXEA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Benzanilides

Alternative Parents

Substituents

Benzanilide
N-arylpiperazine
Phenylpiperazine
2-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
Piperazine-1-carboxylic acid
Benzamide
Nitrobenzene
Benzoic acid or derivatives
Dialkylarylamine
Nitroaromatic compound
Aniline or substituted anilines
Tertiary aliphatic/aromatic amine
Benzoyl
Halobenzene
Chlorobenzene
1,4-diazinane
Aryl halide
Aryl chloride
Piperazine
Vinylogous halide
Carbamic acid ester
Amino acid or derivatives
Secondary carboxylic acid amide
Tertiary amine
Carboxamide group
Organic nitro compound
C-nitro compound
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Organic oxoazanium
Carboxylic acid derivative
Organoheterocyclic compound
Organic zwitterion
Amine
Organic salt
Organohalogen compound
Organochloride
Carbonyl group
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.92	ALOGPS
logP	1.2	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.66	ChemAxon
pKa (Strongest Basic)	2.26	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	163.99 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	116.42 m³·mol⁻¹	ChemAxon
Polarizability	47.86 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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+H]+	194.001	30932474
DeepCCS	[M-H]-	191.606	30932474
DeepCCS	[M-2H]-	224.651	30932474
DeepCCS	[M+Na]+	200.158	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
o2',o3',o5'-Tri-acetyl-n6-(3-hydroxyphenyl)adenosine	CC(=O)OCC1OC(C(OC(C)=O)C1OC(C)=O)N1C=NC2=C1N=CN=C2NC1=CC(O)=CC=C1	4886.7	Standard polar	33892256
o2',o3',o5'-Tri-acetyl-n6-(3-hydroxyphenyl)adenosine	CC(=O)OCC1OC(C(OC(C)=O)C1OC(C)=O)N1C=NC2=C1N=CN=C2NC1=CC(O)=CC=C1	3581.7	Standard non polar	33892256
o2',o3',o5'-Tri-acetyl-n6-(3-hydroxyphenyl)adenosine	CC(=O)OCC1OC(C(OC(C)=O)C1OC(C)=O)N1C=NC2=C1N=CN=C2NC1=CC(O)=CC=C1	4032.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
o2',o3',o5'-Tri-acetyl-n6-(3-hydroxyphenyl)adenosine,2TMS,isomer #1	CC(=O)OCC1OC(N2C=NC3=C(N(C4=CC=CC(O[Si](C)(C)C)=C4)[Si](C)(C)C)N=CN=C32)C(OC(C)=O)C1OC(C)=O	3521.7	Semi standard non polar	33892256
o2',o3',o5'-Tri-acetyl-n6-(3-hydroxyphenyl)adenosine,2TMS,isomer #1	CC(=O)OCC1OC(N2C=NC3=C(N(C4=CC=CC(O[Si](C)(C)C)=C4)[Si](C)(C)C)N=CN=C32)C(OC(C)=O)C1OC(C)=O	3472.8	Standard non polar	33892256
o2',o3',o5'-Tri-acetyl-n6-(3-hydroxyphenyl)adenosine,2TMS,isomer #1	CC(=O)OCC1OC(N2C=NC3=C(N(C4=CC=CC(O[Si](C)(C)C)=C4)[Si](C)(C)C)N=CN=C32)C(OC(C)=O)C1OC(C)=O	5323.2	Standard polar	33892256
o2',o3',o5'-Tri-acetyl-n6-(3-hydroxyphenyl)adenosine,2TBDMS,isomer #1	CC(=O)OCC1OC(N2C=NC3=C(N(C4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(OC(C)=O)C1OC(C)=O	3829.5	Semi standard non polar	33892256
o2',o3',o5'-Tri-acetyl-n6-(3-hydroxyphenyl)adenosine,2TBDMS,isomer #1	CC(=O)OCC1OC(N2C=NC3=C(N(C4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(OC(C)=O)C1OC(C)=O	3792.3	Standard non polar	33892256
o2',o3',o5'-Tri-acetyl-n6-(3-hydroxyphenyl)adenosine,2TBDMS,isomer #1	CC(=O)OCC1OC(N2C=NC3=C(N(C4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(OC(C)=O)C1OC(C)=O	5260.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - o2',o3',o5'-Tri-acetyl-n6-(3-hydroxyphenyl)adenosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-004u-5322900000-e42bb7290035c8f53b5e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - o2',o3',o5'-Tri-acetyl-n6-(3-hydroxyphenyl)adenosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - o2',o3',o5'-Tri-acetyl-n6-(3-hydroxyphenyl)adenosine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - o2',o3',o5'-Tri-acetyl-n6-(3-hydroxyphenyl)adenosine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - o2',o3',o5'-Tri-acetyl-n6-(3-hydroxyphenyl)adenosine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - o2',o3',o5'-Tri-acetyl-n6-(3-hydroxyphenyl)adenosine GC-MS (TBDMS_1_2) - 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

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

68004488

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 o2',o3',o5'-Tri-acetyl-n6-(3-hydroxyphenyl)adenosine (HMDB0258102)

MOL for HMDB0258102 (o2',o3',o5'-Tri-acetyl-n6-(3-hydroxyphenyl)adenosine)

3D MOL for HMDB0258102 (o2',o3',o5'-Tri-acetyl-n6-(3-hydroxyphenyl)adenosine)

3D SDF for HMDB0258102 (o2',o3',o5'-Tri-acetyl-n6-(3-hydroxyphenyl)adenosine)

3D-SDF for HMDB0258102 (o2',o3',o5'-Tri-acetyl-n6-(3-hydroxyphenyl)adenosine)

PDB for HMDB0258102 (o2',o3',o5'-Tri-acetyl-n6-(3-hydroxyphenyl)adenosine)

3D PDB for HMDB0258102 (o2',o3',o5'-Tri-acetyl-n6-(3-hydroxyphenyl)adenosine)

SMILES for HMDB0258102 (o2',o3',o5'-Tri-acetyl-n6-(3-hydroxyphenyl)adenosine)

INCHI for HMDB0258102 (o2',o3',o5'-Tri-acetyl-n6-(3-hydroxyphenyl)adenosine)

Structure for HMDB0258102 (o2',o3',o5'-Tri-acetyl-n6-(3-hydroxyphenyl)adenosine)

3D Structure for HMDB0258102 (o2',o3',o5'-Tri-acetyl-n6-(3-hydroxyphenyl)adenosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra