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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:44:34 UTC

Update Date

2021-09-26 23:06:29 UTC

HMDB ID

HMDB0253331

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ibritumomab tiuxetan

Description

2-({2-[bis(carboxymethyl)amino]-3-{4-[(methyl-C-hydroxycarbonimidoyl)amino]phenyl}propyl}({2-[bis(carboxymethyl)amino]propyl})amino)acetic acid belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. Based on a literature review very few articles have been published on 2-({2-[bis(carboxymethyl)amino]-3-{4-[(methyl-C-hydroxycarbonimidoyl)amino]phenyl}propyl}({2-[bis(carboxymethyl)amino]propyl})amino)acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ibritumomab tiuxetan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ibritumomab tiuxetan 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


  Mrv1652309112113442D          

 40 40  0  0  0  0            999 V2000
    4.3205   -2.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122   -3.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844   -3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649   -4.0910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370   -4.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5175   -4.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897   -5.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814   -6.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010   -6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9927   -6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649   -7.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453   -7.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536   -7.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566   -8.3496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8288   -9.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092   -9.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3205   -9.7691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1401   -9.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0258   -4.2803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536   -3.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618   -2.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0423   -2.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897   -2.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -4.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347   -2.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1051   -3.8071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1731   -3.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010   -2.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092   -2.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1084   -2.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318   -3.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9596   -2.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -1.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483   -1.8198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7957   -0.9681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1235   -3.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9431   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2709   -2.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4348   -4.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 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
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  4 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
  2 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END

HMDB0253331
     RDKit          3D
Ibritumomab tiuxetan
 75 75  0  0  0  0  0  0  0  0999 V2000
   10.0227   -0.5240    1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8065   -0.3020    2.2420 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6042   -0.0487    1.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6322   -0.0311    0.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3759    0.1866    2.2212 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1520    0.4288    1.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    0.0160    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607    0.3380   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845    1.0784    0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4749    1.4766   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997    0.5896   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864    1.3702   -0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1757    1.0019   -1.0355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7402    1.9808   -2.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2209    1.6803   -3.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338    0.6220   -3.6078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3601    2.5908   -4.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8100    1.3542    0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2640    1.1513    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7648    1.6555    1.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7485   -0.2154    0.3479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3694   -0.9776    1.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9962   -2.3082    1.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268   -3.1881    2.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0559   -2.6640    0.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8781   -0.8174   -0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0084   -0.2178   -1.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2340   -0.6166   -2.8558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7934    0.7506   -1.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5643   -0.7109   -0.5584 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423   -1.4495    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835   -2.5811    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5583   -2.8446   -1.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4488   -3.5508    1.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0620   -1.4325   -1.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3551   -1.9194   -1.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598   -2.0238   -0.4497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0463   -2.2738   -2.6816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042    1.4835    1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1710    1.1861    2.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1189   -1.5951    1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9379   -0.1842    2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9758    0.0524    0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8211   -0.3320    3.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3915    0.1776    3.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5868   -0.5757   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4772   -0.0157   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827    1.6823   -1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855    2.4985    0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167    0.5997    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067    1.6030   -1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8155    2.4165   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614    3.0135   -1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8495    1.8482   -2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893    2.8289   -4.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342    0.7873    1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6048    2.4310    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8827    1.7216   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8353    2.7611    1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7369    1.2541    1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9960    1.3762    2.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7993   -0.4652    2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2773   -1.1026    1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8779   -2.0651    0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8390   -1.9177   -0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9637   -0.5299   -1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5482    0.6224   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7272   -0.9115    1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3926   -2.0020    1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757   -4.1200    1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782   -0.9851   -2.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646   -2.3981   -1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5736   -2.3021   -3.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    2.0778    2.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106    1.5060    3.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 21 26  1  0
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 27 28  2  0
 27 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 30 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
  9 39  1  0
 39 40  2  0
 40  6  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  5 45  1  0
  7 46  1  0
  8 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 14 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 29 67  1  0
 31 68  1  0
 31 69  1  0
 34 70  1  0
 35 71  1  0
 35 72  1  0
 38 73  1  0
 39 74  1  0
 40 75  1  0
M  END


  Mrv1652309112113442D          

 40 40  0  0  0  0            999 V2000
    4.3205   -2.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122   -3.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844   -3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649   -4.0910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370   -4.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5175   -4.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897   -5.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814   -6.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010   -6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9927   -6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649   -7.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453   -7.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536   -7.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566   -8.3496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8288   -9.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092   -9.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3205   -9.7691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1401   -9.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3536   -3.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618   -2.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0423   -2.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897   -2.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -4.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5347   -2.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1051   -3.8071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1731   -3.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010   -2.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092   -2.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1084   -2.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318   -3.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9596   -2.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -1.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483   -1.8198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7957   -0.9681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1235   -3.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9431   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2709   -2.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4348   -4.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 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
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  4 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
  2 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253331

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(=O)NC1=CC=C(CC(CN(CC(C)N(CC(O)=O)CC(O)=O)CC(O)=O)N(CC(O)=O)CC(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H35N5O11/c1-15(28(11-20(32)33)12-21(34)35)8-27(10-19(30)31)9-18(29(13-22(36)37)14-23(38)39)7-16-3-5-17(6-4-16)26-24(40)25-2/h3-6,15,18H,7-14H2,1-2H3,(H,30,31)(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H2,25,26,40)

> <INCHI_KEY>
RTQWWZBSTRGEAV-UHFFFAOYSA-N

> <FORMULA>
C24H35N5O11

> <MOLECULAR_WEIGHT>
569.568

> <EXACT_MASS>
569.233306967

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
55.07447998652297

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-[bis(carboxymethyl)amino]-3-{4-[(methylcarbamoyl)amino]phenyl}propyl}({2-[bis(carboxymethyl)amino]propyl})amino)acetic acid

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-4.566330522251679

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.5218065836634005

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.099885631019973

> <JCHEM_PKA_STRONGEST_BASIC>
9.46840750062784

> <JCHEM_POLAR_SURFACE_AREA>
237.35

> <JCHEM_REFRACTIVITY>
138.3423

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({2-[bis(carboxymethyl)amino]-3-{4-[(methylcarbamoyl)amino]phenyl}propyl}({2-[bis(carboxymethyl)amino]propyl})amino)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253331
     RDKit          3D
Ibritumomab tiuxetan
 75 75  0  0  0  0  0  0  0  0999 V2000
   10.0227   -0.5240    1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8065   -0.3020    2.2420 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6042   -0.0487    1.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6322   -0.0311    0.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3759    0.1866    2.2212 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1520    0.4288    1.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    0.0160    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607    0.3380   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845    1.0784    0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4749    1.4766   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997    0.5896   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864    1.3702   -0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1757    1.0019   -1.0355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7402    1.9808   -2.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2209    1.6803   -3.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338    0.6220   -3.6078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3601    2.5908   -4.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8100    1.3542    0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2640    1.1513    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7648    1.6555    1.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7485   -0.2154    0.3479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3694   -0.9776    1.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9962   -2.3082    1.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268   -3.1881    2.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0559   -2.6640    0.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8781   -0.8174   -0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0084   -0.2178   -1.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2340   -0.6166   -2.8558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7934    0.7506   -1.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5643   -0.7109   -0.5584 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423   -1.4495    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835   -2.5811    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5583   -2.8446   -1.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4488   -3.5508    1.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0620   -1.4325   -1.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3551   -1.9194   -1.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598   -2.0238   -0.4497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0463   -2.2738   -2.6816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042    1.4835    1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1710    1.1861    2.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1189   -1.5951    1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9379   -0.1842    2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9758    0.0524    0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8211   -0.3320    3.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3915    0.1776    3.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5868   -0.5757   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4772   -0.0157   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827    1.6823   -1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855    2.4985    0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167    0.5997    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067    1.6030   -1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8155    2.4165   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614    3.0135   -1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8495    1.8482   -2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893    2.8289   -4.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342    0.7873    1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6048    2.4310    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8827    1.7216   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8353    2.7611    1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7369    1.2541    1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9960    1.3762    2.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7993   -0.4652    2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2773   -1.1026    1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8779   -2.0651    0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8390   -1.9177   -0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9637   -0.5299   -1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5482    0.6224   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7272   -0.9115    1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3926   -2.0020    1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757   -4.1200    1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782   -0.9851   -2.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646   -2.3981   -1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5736   -2.3021   -3.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    2.0778    2.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106    1.5060    3.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 21 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 30 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
  9 39  1  0
 39 40  2  0
 40  6  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  5 45  1  0
  7 46  1  0
  8 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 14 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 29 67  1  0
 31 68  1  0
 31 69  1  0
 34 70  1  0
 35 71  1  0
 35 72  1  0
 38 73  1  0
 39 74  1  0
 40 75  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       8.065  -4.810   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.983  -6.047   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.371  -7.460   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       6.841  -7.637   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       6.229  -9.050   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.699  -9.226   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.087 -10.640   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.005 -11.876   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.535 -11.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.453 -12.936   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.841 -14.349   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.311 -14.526   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.393 -13.289   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       7.759 -15.586   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       7.147 -16.999   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.617 -17.176   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       8.065 -18.236   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       9.595 -18.059   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       3.781  -7.990   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       4.393  -6.577   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.475  -5.340   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.946  -5.517   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.087  -3.927   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.252  -8.167   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.998  -5.427   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.196  -7.107   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.923  -6.400   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.535  -4.987   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.617  -3.750   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       7.669  -3.945   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      10.513  -5.870   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      11.125  -4.457   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.207  -3.220   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.677  -3.397   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.819  -1.807   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.431  -7.107   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.960  -6.930   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      13.572  -5.517   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      13.878  -8.167   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   28                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   19                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19    6   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28    4   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32    2   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   32   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   80    0
END

COMPND    HMDB0253331
HETATM    1  C1  UNL     1      10.023  -0.524   1.504  1.00  0.00           C  
HETATM    2  N1  UNL     1       8.807  -0.302   2.242  1.00  0.00           N  
HETATM    3  C2  UNL     1       7.604  -0.049   1.558  1.00  0.00           C  
HETATM    4  O1  UNL     1       7.632  -0.031   0.298  1.00  0.00           O  
HETATM    5  N2  UNL     1       6.376   0.187   2.221  1.00  0.00           N  
HETATM    6  C3  UNL     1       5.152   0.429   1.531  1.00  0.00           C  
HETATM    7  C4  UNL     1       4.878   0.016   0.266  1.00  0.00           C  
HETATM    8  C5  UNL     1       3.661   0.338  -0.353  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.684   1.078   0.273  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.475   1.477  -0.316  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.200   0.590  -0.220  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.786   1.370  -0.952  1.00  0.00           C  
HETATM   13  N3  UNL     1      -2.176   1.002  -1.035  1.00  0.00           N  
HETATM   14  C10 UNL     1      -2.740   1.981  -2.005  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.221   1.680  -3.337  1.00  0.00           C  
HETATM   16  O2  UNL     1      -1.634   0.622  -3.608  1.00  0.00           O  
HETATM   17  O3  UNL     1      -2.360   2.591  -4.411  1.00  0.00           O  
HETATM   18  C12 UNL     1      -2.810   1.354   0.266  1.00  0.00           C  
HETATM   19  C13 UNL     1      -4.264   1.151   0.348  1.00  0.00           C  
HETATM   20  C14 UNL     1      -4.765   1.656   1.747  1.00  0.00           C  
HETATM   21  N4  UNL     1      -4.749  -0.215   0.348  1.00  0.00           N  
HETATM   22  C15 UNL     1      -4.369  -0.978   1.460  1.00  0.00           C  
HETATM   23  C16 UNL     1      -4.996  -2.308   1.472  1.00  0.00           C  
HETATM   24  O4  UNL     1      -4.527  -3.188   2.276  1.00  0.00           O  
HETATM   25  O5  UNL     1      -6.056  -2.664   0.679  1.00  0.00           O  
HETATM   26  C17 UNL     1      -4.878  -0.817  -0.923  1.00  0.00           C  
HETATM   27  C18 UNL     1      -6.008  -0.218  -1.673  1.00  0.00           C  
HETATM   28  O6  UNL     1      -6.234  -0.617  -2.856  1.00  0.00           O  
HETATM   29  O7  UNL     1      -6.793   0.751  -1.095  1.00  0.00           O  
HETATM   30  N5  UNL     1       0.564  -0.711  -0.558  1.00  0.00           N  
HETATM   31  C19 UNL     1       1.242  -1.450   0.440  1.00  0.00           C  
HETATM   32  C20 UNL     1       2.083  -2.581   0.050  1.00  0.00           C  
HETATM   33  O8  UNL     1       2.558  -2.845  -1.071  1.00  0.00           O  
HETATM   34  O9  UNL     1       2.449  -3.551   1.036  1.00  0.00           O  
HETATM   35  C21 UNL     1       0.062  -1.433  -1.612  1.00  0.00           C  
HETATM   36  C22 UNL     1      -1.355  -1.919  -1.533  1.00  0.00           C  
HETATM   37  O10 UNL     1      -1.960  -2.024  -0.450  1.00  0.00           O  
HETATM   38  O11 UNL     1      -2.046  -2.274  -2.682  1.00  0.00           O  
HETATM   39  C23 UNL     1       3.004   1.483   1.577  1.00  0.00           C  
HETATM   40  C24 UNL     1       4.171   1.186   2.195  1.00  0.00           C  
HETATM   41  H1  UNL     1      10.119  -1.595   1.161  1.00  0.00           H  
HETATM   42  H2  UNL     1      10.938  -0.184   2.005  1.00  0.00           H  
HETATM   43  H3  UNL     1       9.976   0.052   0.535  1.00  0.00           H  
HETATM   44  H4  UNL     1       8.821  -0.332   3.271  1.00  0.00           H  
HETATM   45  H5  UNL     1       6.392   0.178   3.278  1.00  0.00           H  
HETATM   46  H6  UNL     1       5.587  -0.576  -0.277  1.00  0.00           H  
HETATM   47  H7  UNL     1       3.477  -0.016  -1.382  1.00  0.00           H  
HETATM   48  H8  UNL     1       1.583   1.682  -1.438  1.00  0.00           H  
HETATM   49  H9  UNL     1       1.085   2.498   0.035  1.00  0.00           H  
HETATM   50  H10 UNL     1       0.017   0.600   0.909  1.00  0.00           H  
HETATM   51  H11 UNL     1      -0.407   1.603  -1.972  1.00  0.00           H  
HETATM   52  H12 UNL     1      -0.815   2.417  -0.477  1.00  0.00           H  
HETATM   53  H13 UNL     1      -2.461   3.014  -1.731  1.00  0.00           H  
HETATM   54  H14 UNL     1      -3.849   1.848  -2.066  1.00  0.00           H  
HETATM   55  H15 UNL     1      -1.489   2.829  -4.889  1.00  0.00           H  
HETATM   56  H16 UNL     1      -2.234   0.787   1.014  1.00  0.00           H  
HETATM   57  H17 UNL     1      -2.605   2.431   0.438  1.00  0.00           H  
HETATM   58  H18 UNL     1      -4.883   1.722  -0.351  1.00  0.00           H  
HETATM   59  H19 UNL     1      -4.835   2.761   1.734  1.00  0.00           H  
HETATM   60  H20 UNL     1      -5.737   1.254   1.990  1.00  0.00           H  
HETATM   61  H21 UNL     1      -3.996   1.376   2.481  1.00  0.00           H  
HETATM   62  H22 UNL     1      -4.799  -0.465   2.381  1.00  0.00           H  
HETATM   63  H23 UNL     1      -3.277  -1.103   1.596  1.00  0.00           H  
HETATM   64  H24 UNL     1      -6.878  -2.065   0.599  1.00  0.00           H  
HETATM   65  H25 UNL     1      -4.839  -1.918  -0.969  1.00  0.00           H  
HETATM   66  H26 UNL     1      -3.964  -0.530  -1.568  1.00  0.00           H  
HETATM   67  H27 UNL     1      -7.548   0.622  -0.452  1.00  0.00           H  
HETATM   68  H28 UNL     1       1.727  -0.912   1.252  1.00  0.00           H  
HETATM   69  H29 UNL     1       0.393  -2.002   1.084  1.00  0.00           H  
HETATM   70  H30 UNL     1       1.676  -4.120   1.351  1.00  0.00           H  
HETATM   71  H31 UNL     1       0.178  -0.985  -2.630  1.00  0.00           H  
HETATM   72  H32 UNL     1       0.665  -2.398  -1.734  1.00  0.00           H  
HETATM   73  H33 UNL     1      -1.574  -2.302  -3.599  1.00  0.00           H  
HETATM   74  H34 UNL     1       2.250   2.078   2.116  1.00  0.00           H  
HETATM   75  H35 UNL     1       4.411   1.506   3.210  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3   44
CONECT    3    4    4    5
CONECT    5    6   45
CONECT    6    7    7   40
CONECT    7    8   46
CONECT    8    9    9   47
CONECT    9   10   39
CONECT   10   11   48   49
CONECT   11   12   30   50
CONECT   12   13   51   52
CONECT   13   14   18
CONECT   14   15   53   54
CONECT   15   16   16   17
CONECT   17   55
CONECT   18   19   56   57
CONECT   19   20   21   58
CONECT   20   59   60   61
CONECT   21   22   26
CONECT   22   23   62   63
CONECT   23   24   24   25
CONECT   25   64
CONECT   26   27   65   66
CONECT   27   28   28   29
CONECT   29   67
CONECT   30   31   35
CONECT   31   32   68   69
CONECT   32   33   33   34
CONECT   34   70
CONECT   35   36   71   72
CONECT   36   37   37   38
CONECT   38   73
CONECT   39   40   40   74
CONECT   40   75
END

HMDB0253331
     RDKit          3D
Ibritumomab tiuxetan
 75 75  0  0  0  0  0  0  0  0999 V2000
   10.0227   -0.5240    1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8065   -0.3020    2.2420 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6042   -0.0487    1.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6322   -0.0311    0.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3759    0.1866    2.2212 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1520    0.4288    1.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    0.0160    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607    0.3380   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845    1.0784    0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4749    1.4766   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997    0.5896   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864    1.3702   -0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1757    1.0019   -1.0355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7402    1.9808   -2.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2209    1.6803   -3.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338    0.6220   -3.6078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3601    2.5908   -4.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8100    1.3542    0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2640    1.1513    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7648    1.6555    1.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7485   -0.2154    0.3479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3694   -0.9776    1.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9962   -2.3082    1.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268   -3.1881    2.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0559   -2.6640    0.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8781   -0.8174   -0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0084   -0.2178   -1.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2340   -0.6166   -2.8558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7934    0.7506   -1.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5643   -0.7109   -0.5584 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423   -1.4495    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835   -2.5811    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5583   -2.8446   -1.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4488   -3.5508    1.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0620   -1.4325   -1.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3551   -1.9194   -1.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598   -2.0238   -0.4497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0463   -2.2738   -2.6816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042    1.4835    1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1710    1.1861    2.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1189   -1.5951    1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9379   -0.1842    2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9758    0.0524    0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8211   -0.3320    3.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3915    0.1776    3.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5868   -0.5757   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4772   -0.0157   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827    1.6823   -1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855    2.4985    0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167    0.5997    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067    1.6030   -1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8155    2.4165   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614    3.0135   -1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8495    1.8482   -2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893    2.8289   -4.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342    0.7873    1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6048    2.4310    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8827    1.7216   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8353    2.7611    1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7369    1.2541    1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9960    1.3762    2.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7993   -0.4652    2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2773   -1.1026    1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8779   -2.0651    0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8390   -1.9177   -0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9637   -0.5299   -1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5482    0.6224   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7272   -0.9115    1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3926   -2.0020    1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757   -4.1200    1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782   -0.9851   -2.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646   -2.3981   -1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5736   -2.3021   -3.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    2.0778    2.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106    1.5060    3.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 21 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 30 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
  9 39  1  0
 39 40  2  0
 40  6  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  5 45  1  0
  7 46  1  0
  8 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 14 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 29 67  1  0
 31 68  1  0
 31 69  1  0
 34 70  1  0
 35 71  1  0
 35 72  1  0
 38 73  1  0
 39 74  1  0
 40 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-({2-[bis(carboxymethyl)amino]-3-{4-[(methyl-C-hydroxycarbonimidoyl)amino]phenyl}propyl}({2-[bis(carboxymethyl)amino]propyl})amino)acetate	Generator

Chemical Formula

C₂₄H₃₅N₅O₁₁

Average Molecular Weight

569.568

Monoisotopic Molecular Weight

569.233306967

IUPAC Name

2-({2-[bis(carboxymethyl)amino]-3-{4-[(methylcarbamoyl)amino]phenyl}propyl}({2-[bis(carboxymethyl)amino]propyl})amino)acetic acid

Traditional Name

({2-[bis(carboxymethyl)amino]-3-{4-[(methylcarbamoyl)amino]phenyl}propyl}({2-[bis(carboxymethyl)amino]propyl})amino)acetic acid

CAS Registry Number

Not Available

SMILES

CNC(=O)NC1=CC=C(CC(CN(CC(C)N(CC(O)=O)CC(O)=O)CC(O)=O)N(CC(O)=O)CC(O)=O)C=C1

InChI Identifier

InChI=1S/C24H35N5O11/c1-15(28(11-20(32)33)12-21(34)35)8-27(10-19(30)31)9-18(29(13-22(36)37)14-23(38)39)7-16-3-5-17(6-4-16)26-24(40)25-2/h3-6,15,18H,7-14H2,1-2H3,(H,30,31)(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H2,25,26,40)

InChI Key

RTQWWZBSTRGEAV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
N-phenylurea
Aralkylamine
Benzenoid
Monocyclic benzene moiety
Amino acid or derivatives
Amino acid
Urea
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid
Organic nitrogen compound
Organonitrogen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Amine
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.9	ALOGPS
logP	-4.6	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	2.1	ChemAxon
pKa (Strongest Basic)	9.47	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	237.35 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	138.34 m³·mol⁻¹	ChemAxon
Polarizability	55.07 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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
DeepCCS	[M+H]+	213.555	30932474
DeepCCS	[M-H]-	211.16	30932474
DeepCCS	[M-2H]-	244.042	30932474
DeepCCS	[M+Na]+	220.184	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ibritumomab tiuxetan	CNC(=O)NC1=CC=C(CC(CN(CC(C)N(CC(O)=O)CC(O)=O)CC(O)=O)N(CC(O)=O)CC(O)=O)C=C1	5456.3	Standard polar	33892256
Ibritumomab tiuxetan	CNC(=O)NC1=CC=C(CC(CN(CC(C)N(CC(O)=O)CC(O)=O)CC(O)=O)N(CC(O)=O)CC(O)=O)C=C1	2902.5	Standard non polar	33892256
Ibritumomab tiuxetan	CNC(=O)NC1=CC=C(CC(CN(CC(C)N(CC(O)=O)CC(O)=O)CC(O)=O)N(CC(O)=O)CC(O)=O)C=C1	4947.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ibritumomab tiuxetan,1TMS,isomer #4	CC(CN(CC(=O)O)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	4845.5	Semi standard non polar	33892256
Ibritumomab tiuxetan,1TMS,isomer #4	CC(CN(CC(=O)O)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	4067.7	Standard non polar	33892256
Ibritumomab tiuxetan,1TMS,isomer #4	CC(CN(CC(=O)O)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	7722.1	Standard polar	33892256
Ibritumomab tiuxetan,2TMS,isomer #10	CC(CN(CC(=O)O)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O[Si](C)(C)C)N(CC(=O)O)CC(=O)O	4713.9	Semi standard non polar	33892256
Ibritumomab tiuxetan,2TMS,isomer #10	CC(CN(CC(=O)O)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O[Si](C)(C)C)N(CC(=O)O)CC(=O)O	3983.0	Standard non polar	33892256
Ibritumomab tiuxetan,2TMS,isomer #10	CC(CN(CC(=O)O)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O[Si](C)(C)C)N(CC(=O)O)CC(=O)O	7175.2	Standard polar	33892256
Ibritumomab tiuxetan,2TMS,isomer #12	CC(CN(CC(=O)O)CC(CC1=CC=C(N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	4580.1	Semi standard non polar	33892256
Ibritumomab tiuxetan,2TMS,isomer #12	CC(CN(CC(=O)O)CC(CC1=CC=C(N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	4062.8	Standard non polar	33892256
Ibritumomab tiuxetan,2TMS,isomer #12	CC(CN(CC(=O)O)CC(CC1=CC=C(N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	6772.9	Standard polar	33892256
Ibritumomab tiuxetan,2TMS,isomer #4	CC(CN(CC(=O)O)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O[Si](C)(C)C	4709.3	Semi standard non polar	33892256
Ibritumomab tiuxetan,2TMS,isomer #4	CC(CN(CC(=O)O)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O[Si](C)(C)C	3983.7	Standard non polar	33892256
Ibritumomab tiuxetan,2TMS,isomer #4	CC(CN(CC(=O)O)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O[Si](C)(C)C	7177.1	Standard polar	33892256
Ibritumomab tiuxetan,2TMS,isomer #7	CC(CN(CC(=O)O[Si](C)(C)C)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	4707.7	Semi standard non polar	33892256
Ibritumomab tiuxetan,2TMS,isomer #7	CC(CN(CC(=O)O[Si](C)(C)C)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	3976.6	Standard non polar	33892256
Ibritumomab tiuxetan,2TMS,isomer #7	CC(CN(CC(=O)O[Si](C)(C)C)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	7167.1	Standard polar	33892256
Ibritumomab tiuxetan,3TMS,isomer #11	CC(CN(CC(=O)O)CC(CC1=CC=C(N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O[Si](C)(C)C	4448.6	Semi standard non polar	33892256
Ibritumomab tiuxetan,3TMS,isomer #11	CC(CN(CC(=O)O)CC(CC1=CC=C(N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O[Si](C)(C)C	4010.5	Standard non polar	33892256
Ibritumomab tiuxetan,3TMS,isomer #11	CC(CN(CC(=O)O)CC(CC1=CC=C(N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O[Si](C)(C)C	6358.2	Standard polar	33892256
Ibritumomab tiuxetan,3TMS,isomer #13	CC(CN(CC(=O)O[Si](C)(C)C)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O[Si](C)(C)C)N(CC(=O)O)CC(=O)O	4597.5	Semi standard non polar	33892256
Ibritumomab tiuxetan,3TMS,isomer #13	CC(CN(CC(=O)O[Si](C)(C)C)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O[Si](C)(C)C)N(CC(=O)O)CC(=O)O	3934.3	Standard non polar	33892256
Ibritumomab tiuxetan,3TMS,isomer #13	CC(CN(CC(=O)O[Si](C)(C)C)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O[Si](C)(C)C)N(CC(=O)O)CC(=O)O	6706.8	Standard polar	33892256
Ibritumomab tiuxetan,3TMS,isomer #15	CC(CN(CC(=O)O[Si](C)(C)C)CC(CC1=CC=C(N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	4458.6	Semi standard non polar	33892256
Ibritumomab tiuxetan,3TMS,isomer #15	CC(CN(CC(=O)O[Si](C)(C)C)CC(CC1=CC=C(N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	4008.7	Standard non polar	33892256
Ibritumomab tiuxetan,3TMS,isomer #15	CC(CN(CC(=O)O[Si](C)(C)C)CC(CC1=CC=C(N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	6343.8	Standard polar	33892256
Ibritumomab tiuxetan,3TMS,isomer #16	CC(CN(CC(=O)O)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C)C=C1)N(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C)N(CC(=O)O)CC(=O)O	4607.4	Semi standard non polar	33892256
Ibritumomab tiuxetan,3TMS,isomer #16	CC(CN(CC(=O)O)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C)C=C1)N(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C)N(CC(=O)O)CC(=O)O	3939.6	Standard non polar	33892256
Ibritumomab tiuxetan,3TMS,isomer #16	CC(CN(CC(=O)O)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C)C=C1)N(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C)N(CC(=O)O)CC(=O)O	6708.0	Standard polar	33892256
Ibritumomab tiuxetan,3TMS,isomer #18	CC(CN(CC(=O)O)CC(CC1=CC=C(N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O[Si](C)(C)C)N(CC(=O)O)CC(=O)O	4453.2	Semi standard non polar	33892256
Ibritumomab tiuxetan,3TMS,isomer #18	CC(CN(CC(=O)O)CC(CC1=CC=C(N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O[Si](C)(C)C)N(CC(=O)O)CC(=O)O	4008.7	Standard non polar	33892256
Ibritumomab tiuxetan,3TMS,isomer #18	CC(CN(CC(=O)O)CC(CC1=CC=C(N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O[Si](C)(C)C)N(CC(=O)O)CC(=O)O	6357.7	Standard polar	33892256
Ibritumomab tiuxetan,3TMS,isomer #3	CC(CN(CC(=O)O[Si](C)(C)C)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O[Si](C)(C)C	4594.7	Semi standard non polar	33892256
Ibritumomab tiuxetan,3TMS,isomer #3	CC(CN(CC(=O)O[Si](C)(C)C)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O[Si](C)(C)C	3936.1	Standard non polar	33892256
Ibritumomab tiuxetan,3TMS,isomer #3	CC(CN(CC(=O)O[Si](C)(C)C)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O[Si](C)(C)C	6707.5	Standard polar	33892256
Ibritumomab tiuxetan,3TMS,isomer #6	CC(CN(CC(=O)O)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4607.1	Semi standard non polar	33892256
Ibritumomab tiuxetan,3TMS,isomer #6	CC(CN(CC(=O)O)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	3938.5	Standard non polar	33892256
Ibritumomab tiuxetan,3TMS,isomer #6	CC(CN(CC(=O)O)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	6708.2	Standard polar	33892256
Ibritumomab tiuxetan,3TMS,isomer #9	CC(CN(CC(=O)O)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O[Si](C)(C)C)N(CC(=O)O)CC(=O)O[Si](C)(C)C	4600.0	Semi standard non polar	33892256
Ibritumomab tiuxetan,3TMS,isomer #9	CC(CN(CC(=O)O)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O[Si](C)(C)C)N(CC(=O)O)CC(=O)O[Si](C)(C)C	3944.1	Standard non polar	33892256
Ibritumomab tiuxetan,3TMS,isomer #9	CC(CN(CC(=O)O)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O[Si](C)(C)C)N(CC(=O)O)CC(=O)O[Si](C)(C)C	6720.1	Standard polar	33892256
Ibritumomab tiuxetan,4TMS,isomer #11	CC(CN(CC(=O)O)CC(CC1=CC=C(N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4391.8	Semi standard non polar	33892256
Ibritumomab tiuxetan,4TMS,isomer #11	CC(CN(CC(=O)O)CC(CC1=CC=C(N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	3966.8	Standard non polar	33892256
Ibritumomab tiuxetan,4TMS,isomer #11	CC(CN(CC(=O)O)CC(CC1=CC=C(N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	5985.9	Standard polar	33892256
Ibritumomab tiuxetan,4TMS,isomer #12	CC(CN(CC(=O)O)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C)C=C1)N(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C)N(CC(=O)O)CC(=O)O[Si](C)(C)C	4508.2	Semi standard non polar	33892256
Ibritumomab tiuxetan,4TMS,isomer #12	CC(CN(CC(=O)O)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C)C=C1)N(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C)N(CC(=O)O)CC(=O)O[Si](C)(C)C	3928.6	Standard non polar	33892256
Ibritumomab tiuxetan,4TMS,isomer #12	CC(CN(CC(=O)O)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C)C=C1)N(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C)N(CC(=O)O)CC(=O)O[Si](C)(C)C	6308.5	Standard polar	33892256
Ibritumomab tiuxetan,4TMS,isomer #14	CC(CN(CC(=O)O)CC(CC1=CC=C(N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O[Si](C)(C)C)N(CC(=O)O)CC(=O)O[Si](C)(C)C	4385.8	Semi standard non polar	33892256
Ibritumomab tiuxetan,4TMS,isomer #14	CC(CN(CC(=O)O)CC(CC1=CC=C(N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O[Si](C)(C)C)N(CC(=O)O)CC(=O)O[Si](C)(C)C	3974.9	Standard non polar	33892256
Ibritumomab tiuxetan,4TMS,isomer #14	CC(CN(CC(=O)O)CC(CC1=CC=C(N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O[Si](C)(C)C)N(CC(=O)O)CC(=O)O[Si](C)(C)C	6005.4	Standard polar	33892256
Ibritumomab tiuxetan,4TMS,isomer #15	CC(CN(CC(=O)O[Si](C)(C)C)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C)C=C1)N(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C)N(CC(=O)O)CC(=O)O	4512.4	Semi standard non polar	33892256
Ibritumomab tiuxetan,4TMS,isomer #15	CC(CN(CC(=O)O[Si](C)(C)C)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C)C=C1)N(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C)N(CC(=O)O)CC(=O)O	3923.3	Standard non polar	33892256
Ibritumomab tiuxetan,4TMS,isomer #15	CC(CN(CC(=O)O[Si](C)(C)C)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C)C=C1)N(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C)N(CC(=O)O)CC(=O)O	6291.0	Standard polar	33892256
Ibritumomab tiuxetan,4TMS,isomer #17	CC(CN(CC(=O)O[Si](C)(C)C)CC(CC1=CC=C(N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O[Si](C)(C)C)N(CC(=O)O)CC(=O)O	4387.0	Semi standard non polar	33892256
Ibritumomab tiuxetan,4TMS,isomer #17	CC(CN(CC(=O)O[Si](C)(C)C)CC(CC1=CC=C(N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O[Si](C)(C)C)N(CC(=O)O)CC(=O)O	3970.2	Standard non polar	33892256
Ibritumomab tiuxetan,4TMS,isomer #17	CC(CN(CC(=O)O[Si](C)(C)C)CC(CC1=CC=C(N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O[Si](C)(C)C)N(CC(=O)O)CC(=O)O	5987.7	Standard polar	33892256
Ibritumomab tiuxetan,4TMS,isomer #18	CC(CN(CC(=O)O)CC(CC1=CC=C(N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C1)N(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C)N(CC(=O)O)CC(=O)O	4391.0	Semi standard non polar	33892256
Ibritumomab tiuxetan,4TMS,isomer #18	CC(CN(CC(=O)O)CC(CC1=CC=C(N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C1)N(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C)N(CC(=O)O)CC(=O)O	3967.9	Standard non polar	33892256
Ibritumomab tiuxetan,4TMS,isomer #18	CC(CN(CC(=O)O)CC(CC1=CC=C(N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C1)N(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C)N(CC(=O)O)CC(=O)O	5986.6	Standard polar	33892256
Ibritumomab tiuxetan,4TMS,isomer #2	CC(CN(CC(=O)O[Si](C)(C)C)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4507.9	Semi standard non polar	33892256
Ibritumomab tiuxetan,4TMS,isomer #2	CC(CN(CC(=O)O[Si](C)(C)C)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	3923.1	Standard non polar	33892256
Ibritumomab tiuxetan,4TMS,isomer #2	CC(CN(CC(=O)O[Si](C)(C)C)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	6290.2	Standard polar	33892256
Ibritumomab tiuxetan,4TMS,isomer #5	CC(CN(CC(=O)O[Si](C)(C)C)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O[Si](C)(C)C)N(CC(=O)O)CC(=O)O[Si](C)(C)C	4498.3	Semi standard non polar	33892256
Ibritumomab tiuxetan,4TMS,isomer #5	CC(CN(CC(=O)O[Si](C)(C)C)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O[Si](C)(C)C)N(CC(=O)O)CC(=O)O[Si](C)(C)C	3928.0	Standard non polar	33892256
Ibritumomab tiuxetan,4TMS,isomer #5	CC(CN(CC(=O)O[Si](C)(C)C)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O[Si](C)(C)C)N(CC(=O)O)CC(=O)O[Si](C)(C)C	6307.7	Standard polar	33892256
Ibritumomab tiuxetan,4TMS,isomer #7	CC(CN(CC(=O)O[Si](C)(C)C)CC(CC1=CC=C(N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O[Si](C)(C)C	4385.4	Semi standard non polar	33892256
Ibritumomab tiuxetan,4TMS,isomer #7	CC(CN(CC(=O)O[Si](C)(C)C)CC(CC1=CC=C(N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O[Si](C)(C)C	3972.0	Standard non polar	33892256
Ibritumomab tiuxetan,4TMS,isomer #7	CC(CN(CC(=O)O[Si](C)(C)C)CC(CC1=CC=C(N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O[Si](C)(C)C	5987.9	Standard polar	33892256
Ibritumomab tiuxetan,4TMS,isomer #9	CC(CN(CC(=O)O)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4506.5	Semi standard non polar	33892256
Ibritumomab tiuxetan,4TMS,isomer #9	CC(CN(CC(=O)O)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	3927.1	Standard non polar	33892256
Ibritumomab tiuxetan,4TMS,isomer #9	CC(CN(CC(=O)O)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C)C=C1)N(CC(=O)O)CC(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	6307.4	Standard polar	33892256
Ibritumomab tiuxetan,1TBDMS,isomer #4	CC(CN(CC(=O)O)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C(C)(C)C)C=C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	5061.1	Semi standard non polar	33892256
Ibritumomab tiuxetan,1TBDMS,isomer #4	CC(CN(CC(=O)O)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C(C)(C)C)C=C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	4226.3	Standard non polar	33892256
Ibritumomab tiuxetan,1TBDMS,isomer #4	CC(CN(CC(=O)O)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C(C)(C)C)C=C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	7457.2	Standard polar	33892256
Ibritumomab tiuxetan,2TBDMS,isomer #10	CC(CN(CC(=O)O)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C(C)(C)C)C=C1)N(CC(=O)O)CC(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O)CC(=O)O	5160.8	Semi standard non polar	33892256
Ibritumomab tiuxetan,2TBDMS,isomer #10	CC(CN(CC(=O)O)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C(C)(C)C)C=C1)N(CC(=O)O)CC(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O)CC(=O)O	4312.2	Standard non polar	33892256
Ibritumomab tiuxetan,2TBDMS,isomer #10	CC(CN(CC(=O)O)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C(C)(C)C)C=C1)N(CC(=O)O)CC(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O)CC(=O)O	6880.0	Standard polar	33892256
Ibritumomab tiuxetan,2TBDMS,isomer #12	CC(CN(CC(=O)O)CC(CC1=CC=C(N(C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	5014.6	Semi standard non polar	33892256
Ibritumomab tiuxetan,2TBDMS,isomer #12	CC(CN(CC(=O)O)CC(CC1=CC=C(N(C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	4338.2	Standard non polar	33892256
Ibritumomab tiuxetan,2TBDMS,isomer #12	CC(CN(CC(=O)O)CC(CC1=CC=C(N(C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	6604.0	Standard polar	33892256
Ibritumomab tiuxetan,2TBDMS,isomer #4	CC(CN(CC(=O)O)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C(C)(C)C)C=C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O[Si](C)(C)C(C)(C)C	5159.8	Semi standard non polar	33892256
Ibritumomab tiuxetan,2TBDMS,isomer #4	CC(CN(CC(=O)O)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C(C)(C)C)C=C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O[Si](C)(C)C(C)(C)C	4314.2	Standard non polar	33892256
Ibritumomab tiuxetan,2TBDMS,isomer #4	CC(CN(CC(=O)O)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C(C)(C)C)C=C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O[Si](C)(C)C(C)(C)C	6880.8	Standard polar	33892256
Ibritumomab tiuxetan,2TBDMS,isomer #7	CC(CN(CC(=O)O[Si](C)(C)C(C)(C)C)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C(C)(C)C)C=C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	5157.0	Semi standard non polar	33892256
Ibritumomab tiuxetan,2TBDMS,isomer #7	CC(CN(CC(=O)O[Si](C)(C)C(C)(C)C)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C(C)(C)C)C=C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	4305.7	Standard non polar	33892256
Ibritumomab tiuxetan,2TBDMS,isomer #7	CC(CN(CC(=O)O[Si](C)(C)C(C)(C)C)CC(CC1=CC=C(NC(=O)N(C)[Si](C)(C)C(C)(C)C)C=C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	6870.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ibritumomab tiuxetan GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ibritumomab tiuxetan GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ibritumomab tiuxetan GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ibritumomab tiuxetan GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ibritumomab tiuxetan GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ibritumomab tiuxetan GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ibritumomab tiuxetan GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ibritumomab tiuxetan GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ibritumomab tiuxetan GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ibritumomab tiuxetan GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ibritumomab tiuxetan GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ibritumomab tiuxetan GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ibritumomab tiuxetan GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ibritumomab tiuxetan GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ibritumomab tiuxetan GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ibritumomab tiuxetan GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ibritumomab tiuxetan GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ibritumomab tiuxetan GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ibritumomab tiuxetan GC-MS (TMS_3_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ibritumomab tiuxetan GC-MS (TMS_3_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ibritumomab tiuxetan GC-MS (TMS_3_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ibritumomab tiuxetan GC-MS (TMS_3_17) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ibritumomab tiuxetan GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ibritumomab tiuxetan GC-MS (TMS_4_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ibritumomab tiuxetan GC-MS (TMS_4_4) - 70eV, Positive	Not Available	2021-11-04	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 - Ibritumomab tiuxetan 10V, Positive-QTOF	splash10-0fki-0101490000-c5120fb01deefe11ea13	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibritumomab tiuxetan 20V, Positive-QTOF	splash10-00di-0203690000-ce1ba21c6d250448ef07	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibritumomab tiuxetan 40V, Positive-QTOF	splash10-0h6u-2902000000-cf452df02b42efbb8a10	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibritumomab tiuxetan 10V, Negative-QTOF	splash10-014i-0000190000-f38e03beab61c949c76a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibritumomab tiuxetan 20V, Negative-QTOF	splash10-0596-0101890000-b1044e8538b1dfd1df00	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibritumomab tiuxetan 40V, Negative-QTOF	splash10-0a7l-3716910000-87d84bad4a0cf50f46c0	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

35763218

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92002593

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 Ibritumomab tiuxetan (HMDB0253331)

MOL for HMDB0253331 (Ibritumomab tiuxetan)

3D MOL for HMDB0253331 (Ibritumomab tiuxetan)

3D SDF for HMDB0253331 (Ibritumomab tiuxetan)

3D-SDF for HMDB0253331 (Ibritumomab tiuxetan)

PDB for HMDB0253331 (Ibritumomab tiuxetan)

3D PDB for HMDB0253331 (Ibritumomab tiuxetan)

SMILES for HMDB0253331 (Ibritumomab tiuxetan)

INCHI for HMDB0253331 (Ibritumomab tiuxetan)

Structure for HMDB0253331 (Ibritumomab tiuxetan)

3D Structure for HMDB0253331 (Ibritumomab tiuxetan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra