Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:22:59 UTC

Update Date

2021-09-26 23:09:19 UTC

HMDB ID

HMDB0254902

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Motexafin

Description

Based on a literature review a significant number of articles have been published on Motexafin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Motexafin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Motexafin 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

  Mrv1652309112116232D          

 63 67  0  0  0  0            999 V2000
    0.7883    9.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557    9.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695    8.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6550    7.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266    7.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470    7.0972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9826    7.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0558    7.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8155    7.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224    6.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7991    6.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5868    6.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5970    7.3828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8034    5.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5533    4.7140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0361    4.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7506    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7506    2.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0361    2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    2.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064    3.5322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7005    3.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128    4.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743    4.9734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4548    5.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4363    6.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514    4.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934    4.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102    3.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9604    4.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5049    4.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2403    3.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    2.9580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0361    1.5962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    1.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    0.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072   -0.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072   -0.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927   -1.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927   -2.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782   -2.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782   -3.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638   -3.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638   -4.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4650    2.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1795    2.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8940    2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6085    2.8337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3229    2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0374    2.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7519    2.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4663    2.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1808    2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8953    2.8337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6098    2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5345    5.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975    6.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0762    6.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799    5.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    4.8580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986    8.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661    7.8410    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
  5 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 19 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 18 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 11 57  1  0  0  0  0
 10 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
  4 62  1  0  0  0  0
 62 63  1  0  0  0  0
M  END

HMDB0254902
     RDKit          3D
Motexafin
130134  0  0  0  0  0  0  0  0999 V2000
   -7.0065    3.0900    2.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5326    2.8433    2.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1392    1.6140    1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6786    0.4296    2.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873    0.0360    3.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2389   -1.0241    4.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4154   -0.4594    1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8277   -1.5616    0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210   -2.7107    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547   -3.3627    0.4670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8832   -4.1179   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5711   -4.6067   -0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680   -3.7705   -1.1872 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7323   -2.4744   -1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299   -2.3282   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6672   -1.1794   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8735   -1.1176    0.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0524   -1.0598    0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2654   -1.7605    2.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9863   -3.1044    2.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7634   -3.7893    1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3742   -5.2431    1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1127   -6.0040    0.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6675   -7.3124    0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4212   -8.2291   -0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7763   -8.2318   -0.1952 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0632   -8.6584    1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498    0.0038   -0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780    1.1962   -0.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801    2.4051   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7810    3.5965    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890    3.5901    1.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0227    4.6577    1.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2965    4.7003    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1256    5.7518    1.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5228    6.9580    1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4632    8.1241    1.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8868    8.1383    2.6535 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7420    9.2122    2.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7078   -0.0935   -0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404   -1.2977   -1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1561   -1.1202   -1.7711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737   -0.7416   -2.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767    0.4377   -2.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6236    0.7625   -1.7006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2852    1.9070   -1.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2048    2.3369   -0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1627    1.4861    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7709    0.3274    0.0813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7999    2.4339   -3.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2409    3.7236   -3.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197    4.9063   -2.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4153    6.1493   -3.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7972    6.0153   -3.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9111    1.5880   -3.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1677    1.7455   -4.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8709   -4.0457   -1.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0089   -4.7953   -2.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7823   -3.1704   -1.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9802   -2.7078   -1.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2219   -3.2984   -1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2338   -4.7955   -1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1224   -5.2184   -0.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2208    2.6234    1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2159    4.1571    2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6285    2.5634    2.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9978    3.7129    2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4201    2.7619    3.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2751   -0.4764    3.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2816    0.8778    4.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3549   -1.8570    3.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9230   -1.4051    5.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2540   -0.5999    4.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582   -0.7672    0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239   -3.3567    1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694   -5.6581   -1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6668   -3.2250   -0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4047    0.0144    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9037   -1.4115    0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2773   -1.5909    2.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5398   -1.2810    2.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4390   -3.3959    0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8324   -3.5996    1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5257   -5.6399    2.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3152   -5.3178    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7332   -7.6507    1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5939   -7.3307    0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2333   -7.9614   -1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0728   -9.2834   -0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7015   -9.6836    1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1854   -8.6761    1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6803   -8.0091    1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9240    2.4592    0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6228    2.5445   -1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    4.4920   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5886    3.6353   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570    4.6536    2.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176    5.5866    1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661    4.8183   -0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8380    3.7136    0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1839    7.1074   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6835    7.0856    1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405    9.0868    1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3531    8.1067    0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1100    9.2716    3.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1565   10.1274    2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5931    9.1045    2.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394    0.9103   -0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013   -1.2430   -3.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7734    3.1152   -0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8329    3.8487   -4.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3711    3.6695   -3.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192    4.9493   -2.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680    4.7858   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443    7.0021   -2.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8748    6.2842   -4.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2456    5.7248   -2.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8602    1.7742   -5.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3761    0.9999   -4.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607    2.7512   -4.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317   -4.0141   -3.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0086   -5.1531   -3.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7910   -5.5550   -2.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1288   -1.5965   -1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9187   -3.0361   -2.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3532   -2.8872   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1200   -2.9135   -1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1500   -5.2112   -0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1298   -5.1086   -2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0945   -6.2001   -0.5582 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
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 16 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 28 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 46 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 50 55  2  0
 55 56  1  0
 11 57  2  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 48  3  1  0
 49  7  1  0
 59  9  2  0
 41 14  1  0
 55 44  1  0
  1 64  1  0
  1 65  1  0
  1 66  1  0
  2 67  1  0
  2 68  1  0
  5 69  1  0
  5 70  1  0
  6 71  1  0
  6 72  1  0
  6 73  1  0
  8 74  1  0
 10 75  1  0
 12 76  1  0
 15 77  1  0
 18 78  1  0
 18 79  1  0
 19 80  1  0
 19 81  1  0
 21 82  1  0
 21 83  1  0
 22 84  1  0
 22 85  1  0
 24 86  1  0
 24 87  1  0
 25 88  1  0
 25 89  1  0
 27 90  1  0
 27 91  1  0
 27 92  1  0
 30 93  1  0
 30 94  1  0
 31 95  1  0
 31 96  1  0
 33 97  1  0
 33 98  1  0
 34 99  1  0
 34100  1  0
 36101  1  0
 36102  1  0
 37103  1  0
 37104  1  0
 39105  1  0
 39106  1  0
 39107  1  0
 40108  1  0
 43109  1  0
 47110  1  0
 51111  1  0
 51112  1  0
 52113  1  0
 52114  1  0
 53115  1  0
 53116  1  0
 54117  1  0
 56118  1  0
 56119  1  0
 56120  1  0
 58121  1  0
 58122  1  0
 58123  1  0
 60124  1  0
 60125  1  0
 61126  1  0
 61127  1  0
 62128  1  0
 62129  1  0
 63130  1  0
M  END

  Mrv1652309112116232D          

 63 67  0  0  0  0            999 V2000
    0.7883    9.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557    9.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695    8.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6550    7.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266    7.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470    7.0972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9826    7.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0558    7.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8155    7.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224    6.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7991    6.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5868    6.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5970    7.3828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8034    5.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5533    4.7140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0361    4.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7506    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7506    2.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0361    2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    2.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064    3.5322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7005    3.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128    4.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743    4.9734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4548    5.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4363    6.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514    4.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934    4.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102    3.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9604    4.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5049    4.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2403    3.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    2.9580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0361    1.5962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    1.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    0.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072   -0.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072   -0.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927   -1.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927   -2.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782   -2.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782   -3.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638   -3.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638   -4.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4650    2.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1795    2.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8940    2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6085    2.8337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3229    2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0374    2.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7519    2.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4663    2.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1808    2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8953    2.8337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6098    2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5345    5.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975    6.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0762    6.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799    5.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    4.8580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986    8.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661    7.8410    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
  5 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 19 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 18 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 11 57  1  0  0  0  0
 10 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
  4 62  1  0  0  0  0
 62 63  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254902

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=C(CC)C2=N\C\1=C/C1=C(CCCO)C(C)=C(N1)\C=N/C1=CC(OCCOCCOCCOC)=C(OCCOCCOCCOC)C=C1\N=C/C1=N/C(=C\2)/C(CCCO)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C48H67N5O10/c1-7-35-36(8-2)40-28-42-38(12-10-14-55)34(4)46(53-42)32-50-44-30-48(63-26-24-61-22-20-59-18-16-57-6)47(62-25-23-60-21-19-58-17-15-56-5)29-43(44)49-31-45-33(3)37(11-9-13-54)41(52-45)27-39(35)51-40/h27-32,52,54-55H,7-26H2,1-6H3/b39-27-,40-28-,41-27+,42-28-,45-31+,46-32-,49-31-,49-43-,50-32-,50-44-

> <INCHI_KEY>
JFOHFDSMPQIOES-ZCCZCKIMSA-N

> <FORMULA>
C48H67N5O10

> <MOLECULAR_WEIGHT>
874.089

> <EXACT_MASS>
873.488793377

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
105.8043039270265

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[4,5-diethyl-24-(3-hydroxypropyl)-16,17-bis({2-[2-(2-methoxyethoxy)ethoxy]ethoxy})-10,23-dimethyl-13,20,25,26,27-pentaazapentacyclo[20.2.1.1^{3,6}.1^{8,11}.0^{14,19}]heptacosa-1,3(27),4,6,8,10,12,14,16,18,20,22(25),23-tridecaen-9-yl]propan-1-ol

> <ALOGPS_LOGP>
4.80

> <JCHEM_LOGP>
6.764884776000001

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.998716701582193

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.510243123140839

> <JCHEM_PKA_STRONGEST_BASIC>
4.472025903623705

> <JCHEM_POLAR_SURFACE_AREA>
181.64999999999998

> <JCHEM_REFRACTIVITY>
242.46899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[4,5-diethyl-24-(3-hydroxypropyl)-16,17-bis({2-[2-(2-methoxyethoxy)ethoxy]ethoxy})-10,23-dimethyl-13,20,25,26,27-pentaazapentacyclo[20.2.1.1^{3,6}.1^{8,11}.0^{14,19}]heptacosa-1,3(27),4,6,8,10,12,14,16,18,20,22(25),23-tridecaen-9-yl]propan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254902
     RDKit          3D
Motexafin
130134  0  0  0  0  0  0  0  0999 V2000
   -7.0065    3.0900    2.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5326    2.8433    2.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1392    1.6140    1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6786    0.4296    2.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873    0.0360    3.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2389   -1.0241    4.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4154   -0.4594    1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8277   -1.5616    0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210   -2.7107    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547   -3.3627    0.4670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8832   -4.1179   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5711   -4.6067   -0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680   -3.7705   -1.1872 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7323   -2.4744   -1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299   -2.3282   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6672   -1.1794   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8735   -1.1176    0.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0524   -1.0598    0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2654   -1.7605    2.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9863   -3.1044    2.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7634   -3.7893    1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3742   -5.2431    1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1127   -6.0040    0.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6675   -7.3124    0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4212   -8.2291   -0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7763   -8.2318   -0.1952 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0632   -8.6584    1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498    0.0038   -0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780    1.1962   -0.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801    2.4051   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7810    3.5965    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890    3.5901    1.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0227    4.6577    1.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2965    4.7003    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1256    5.7518    1.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5228    6.9580    1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4632    8.1241    1.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8868    8.1383    2.6535 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7420    9.2122    2.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7078   -0.0935   -0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404   -1.2977   -1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1561   -1.1202   -1.7711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737   -0.7416   -2.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767    0.4377   -2.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6236    0.7625   -1.7006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2852    1.9070   -1.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2048    2.3369   -0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1627    1.4861    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7709    0.3274    0.0813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7999    2.4339   -3.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2409    3.7236   -3.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197    4.9063   -2.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4153    6.1493   -3.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7972    6.0153   -3.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9111    1.5880   -3.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1677    1.7455   -4.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8709   -4.0457   -1.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0089   -4.7953   -2.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7823   -3.1704   -1.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9802   -2.7078   -1.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2219   -3.2984   -1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2338   -4.7955   -1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1224   -5.2184   -0.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2208    2.6234    1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2159    4.1571    2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6285    2.5634    2.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9978    3.7129    2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4201    2.7619    3.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2751   -0.4764    3.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2816    0.8778    4.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3549   -1.8570    3.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9230   -1.4051    5.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2540   -0.5999    4.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582   -0.7672    0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239   -3.3567    1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694   -5.6581   -1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6668   -3.2250   -0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4047    0.0144    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9037   -1.4115    0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2773   -1.5909    2.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5398   -1.2810    2.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4390   -3.3959    0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8324   -3.5996    1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5257   -5.6399    2.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3152   -5.3178    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7332   -7.6507    1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5939   -7.3307    0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2333   -7.9614   -1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0728   -9.2834   -0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7015   -9.6836    1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1854   -8.6761    1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6803   -8.0091    1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9240    2.4592    0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6228    2.5445   -1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    4.4920   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5886    3.6353   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570    4.6536    2.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176    5.5866    1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661    4.8183   -0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8380    3.7136    0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1839    7.1074   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6835    7.0856    1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405    9.0868    1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3531    8.1067    0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1100    9.2716    3.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1565   10.1274    2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5931    9.1045    2.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394    0.9103   -0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013   -1.2430   -3.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7734    3.1152   -0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8329    3.8487   -4.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3711    3.6695   -3.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192    4.9493   -2.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680    4.7858   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443    7.0021   -2.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8748    6.2842   -4.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2456    5.7248   -2.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8602    1.7742   -5.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3761    0.9999   -4.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607    2.7512   -4.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317   -4.0141   -3.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0086   -5.1531   -3.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7910   -5.5550   -2.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1288   -1.5965   -1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9187   -3.0361   -2.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3532   -2.8872   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1200   -2.9135   -1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1500   -5.2112   -0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1298   -5.1086   -2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0945   -6.2001   -0.5582 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
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 16 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 28 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 46 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 50 55  2  0
 55 56  1  0
 11 57  2  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 48  3  1  0
 49  7  1  0
 59  9  2  0
 41 14  1  0
 55 44  1  0
  1 64  1  0
  1 65  1  0
  1 66  1  0
  2 67  1  0
  2 68  1  0
  5 69  1  0
  5 70  1  0
  6 71  1  0
  6 72  1  0
  6 73  1  0
  8 74  1  0
 10 75  1  0
 12 76  1  0
 15 77  1  0
 18 78  1  0
 18 79  1  0
 19 80  1  0
 19 81  1  0
 21 82  1  0
 21 83  1  0
 22 84  1  0
 22 85  1  0
 24 86  1  0
 24 87  1  0
 25 88  1  0
 25 89  1  0
 27 90  1  0
 27 91  1  0
 27 92  1  0
 30 93  1  0
 30 94  1  0
 31 95  1  0
 31 96  1  0
 33 97  1  0
 33 98  1  0
 34 99  1  0
 34100  1  0
 36101  1  0
 36102  1  0
 37103  1  0
 37104  1  0
 39105  1  0
 39106  1  0
 39107  1  0
 40108  1  0
 43109  1  0
 47110  1  0
 51111  1  0
 51112  1  0
 52113  1  0
 52114  1  0
 53115  1  0
 53116  1  0
 54117  1  0
 56118  1  0
 56119  1  0
 56120  1  0
 58121  1  0
 58122  1  0
 58123  1  0
 60124  1  0
 60125  1  0
 61126  1  0
 61127  1  0
 62128  1  0
 62129  1  0
 63130  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       1.472  18.122   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.717  17.217   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.556  15.685   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.223  14.915   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.543  13.409   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.074  13.248   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.701  14.655   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.704  14.875   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.122  14.275   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.202  13.040   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.092  11.784   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.562  12.241   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       8.581  13.781   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       8.966  10.267   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       8.500   8.799   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       7.534   7.600   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.868   6.830   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.868   5.290   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.534   4.520   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.200   5.290   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.200   6.830   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       4.679   6.593   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       3.174   6.923   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.891   7.774   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       2.192   9.284   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       0.849  10.037   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.814  12.052   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.283   8.993   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.361   7.594   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.392   6.251   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.793   9.294   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.809   8.137   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.315   6.679   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.331   5.522   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       7.534   2.980   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.200   2.210   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.200   0.670   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.867  -0.100   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.867  -1.640   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.533  -2.410   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.533  -3.950   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.199  -4.720   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.199  -6.260   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.866  -7.030   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.866  -8.570   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      10.201   4.520   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      11.535   5.290   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.869   4.520   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      14.202   5.290   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      15.536   4.520   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      16.870   5.290   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      18.203   4.520   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      19.537   5.290   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      20.871   4.520   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      22.205   5.290   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      23.538   4.520   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       6.598  10.325   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.662  13.059   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       3.876  11.735   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       4.629  10.392   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       3.843   9.068   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -0.184  15.542   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -1.430  14.637   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5   62                                                  
CONECT    5    4    6   27                                                  
CONECT    6    5    7                                                       
CONECT    7    6    3    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11   58                                                  
CONECT   11   10   12   57                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    9                                                       
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   46                                                  
CONECT   19   18   20   35                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26    5                                                       
CONECT   28   26   29   31                                                  
CONECT   29   28   24   30                                                  
CONECT   30   29                                                            
CONECT   31   28   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   19   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   18   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55                                                            
CONECT   57   11                                                            
CONECT   58   10   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60                                                            
CONECT   62    4   63                                                       
CONECT   63   62                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  134    0
END

COMPND    HMDB0254902
HETATM    1  C1  UNL     1      -7.007   3.090   2.123  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.533   2.843   2.476  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.139   1.614   1.779  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.679   0.430   2.251  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.287   0.036   3.623  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.239  -1.024   4.113  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.415  -0.459   1.181  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.828  -1.562   0.685  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.321  -2.711   0.216  1.00  0.00           C  
HETATM   10  N1  UNL     1      -2.155  -3.363   0.467  1.00  0.00           N  
HETATM   11  C10 UNL     1      -1.883  -4.118  -0.584  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.571  -4.607  -0.992  1.00  0.00           C  
HETATM   13  N2  UNL     1       0.468  -3.770  -1.187  1.00  0.00           N  
HETATM   14  C12 UNL     1       0.732  -2.474  -1.017  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.030  -2.328  -0.472  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.667  -1.179  -0.140  1.00  0.00           C  
HETATM   17  O1  UNL     1       3.874  -1.118   0.360  1.00  0.00           O  
HETATM   18  C15 UNL     1       5.052  -1.060   0.848  1.00  0.00           C  
HETATM   19  C16 UNL     1       5.265  -1.760   2.212  1.00  0.00           C  
HETATM   20  O2  UNL     1       4.986  -3.104   2.149  1.00  0.00           O  
HETATM   21  C17 UNL     1       5.763  -3.789   1.235  1.00  0.00           C  
HETATM   22  C18 UNL     1       5.374  -5.243   1.257  1.00  0.00           C  
HETATM   23  O3  UNL     1       6.113  -6.004   0.361  1.00  0.00           O  
HETATM   24  C19 UNL     1       5.667  -7.312   0.453  1.00  0.00           C  
HETATM   25  C20 UNL     1       6.421  -8.229  -0.482  1.00  0.00           C  
HETATM   26  O4  UNL     1       7.776  -8.232  -0.195  1.00  0.00           O  
HETATM   27  C21 UNL     1       8.063  -8.658   1.083  1.00  0.00           C  
HETATM   28  C22 UNL     1       1.950   0.004  -0.363  1.00  0.00           C  
HETATM   29  O5  UNL     1       2.578   1.196  -0.037  1.00  0.00           O  
HETATM   30  C23 UNL     1       1.880   2.405  -0.252  1.00  0.00           C  
HETATM   31  C24 UNL     1       2.781   3.597   0.114  1.00  0.00           C  
HETATM   32  O6  UNL     1       3.189   3.590   1.413  1.00  0.00           O  
HETATM   33  C25 UNL     1       4.023   4.658   1.726  1.00  0.00           C  
HETATM   34  C26 UNL     1       5.296   4.700   0.950  1.00  0.00           C  
HETATM   35  O7  UNL     1       6.126   5.752   1.274  1.00  0.00           O  
HETATM   36  C27 UNL     1       5.523   6.958   1.044  1.00  0.00           C  
HETATM   37  C28 UNL     1       6.463   8.124   1.345  1.00  0.00           C  
HETATM   38  O8  UNL     1       6.887   8.138   2.654  1.00  0.00           O  
HETATM   39  C29 UNL     1       7.742   9.212   2.845  1.00  0.00           C  
HETATM   40  C30 UNL     1       0.708  -0.093  -0.881  1.00  0.00           C  
HETATM   41  C31 UNL     1       0.040  -1.298  -1.233  1.00  0.00           C  
HETATM   42  N3  UNL     1      -1.156  -1.120  -1.771  1.00  0.00           N  
HETATM   43  C32 UNL     1      -1.974  -0.742  -2.692  1.00  0.00           C  
HETATM   44  C33 UNL     1      -2.777   0.438  -2.651  1.00  0.00           C  
HETATM   45  N4  UNL     1      -3.624   0.762  -1.701  1.00  0.00           N  
HETATM   46  C34 UNL     1      -4.285   1.907  -1.838  1.00  0.00           C  
HETATM   47  C35 UNL     1      -5.205   2.337  -0.825  1.00  0.00           C  
HETATM   48  C36 UNL     1      -5.163   1.486   0.343  1.00  0.00           C  
HETATM   49  N5  UNL     1      -4.771   0.327   0.081  1.00  0.00           N  
HETATM   50  C37 UNL     1      -3.800   2.434  -3.089  1.00  0.00           C  
HETATM   51  C38 UNL     1      -4.241   3.724  -3.674  1.00  0.00           C  
HETATM   52  C39 UNL     1      -3.920   4.906  -2.754  1.00  0.00           C  
HETATM   53  C40 UNL     1      -4.415   6.149  -3.463  1.00  0.00           C  
HETATM   54  O9  UNL     1      -5.797   6.015  -3.672  1.00  0.00           O  
HETATM   55  C41 UNL     1      -2.911   1.588  -3.591  1.00  0.00           C  
HETATM   56  C42 UNL     1      -2.168   1.746  -4.889  1.00  0.00           C  
HETATM   57  C43 UNL     1      -2.871  -4.046  -1.558  1.00  0.00           C  
HETATM   58  C44 UNL     1      -3.009  -4.795  -2.876  1.00  0.00           C  
HETATM   59  C45 UNL     1      -3.782  -3.170  -1.088  1.00  0.00           C  
HETATM   60  C46 UNL     1      -4.980  -2.708  -1.821  1.00  0.00           C  
HETATM   61  C47 UNL     1      -6.222  -3.298  -1.216  1.00  0.00           C  
HETATM   62  C48 UNL     1      -6.234  -4.796  -1.234  1.00  0.00           C  
HETATM   63  O10 UNL     1      -5.122  -5.218  -0.471  1.00  0.00           O  
HETATM   64  H1  UNL     1      -7.221   2.623   1.131  1.00  0.00           H  
HETATM   65  H2  UNL     1      -7.216   4.157   2.017  1.00  0.00           H  
HETATM   66  H3  UNL     1      -7.628   2.563   2.869  1.00  0.00           H  
HETATM   67  H4  UNL     1      -4.998   3.713   2.027  1.00  0.00           H  
HETATM   68  H5  UNL     1      -5.420   2.762   3.543  1.00  0.00           H  
HETATM   69  H6  UNL     1      -3.275  -0.476   3.619  1.00  0.00           H  
HETATM   70  H7  UNL     1      -4.282   0.878   4.309  1.00  0.00           H  
HETATM   71  H8  UNL     1      -5.355  -1.857   3.387  1.00  0.00           H  
HETATM   72  H9  UNL     1      -4.923  -1.405   5.128  1.00  0.00           H  
HETATM   73  H10 UNL     1      -6.254  -0.600   4.250  1.00  0.00           H  
HETATM   74  H11 UNL     1      -2.758  -0.767   0.285  1.00  0.00           H  
HETATM   75  H12 UNL     1      -1.624  -3.357   1.480  1.00  0.00           H  
HETATM   76  H13 UNL     1      -0.569  -5.658  -1.168  1.00  0.00           H  
HETATM   77  H14 UNL     1       2.667  -3.225  -0.276  1.00  0.00           H  
HETATM   78  H15 UNL     1       5.405   0.014   1.080  1.00  0.00           H  
HETATM   79  H16 UNL     1       5.904  -1.412   0.173  1.00  0.00           H  
HETATM   80  H17 UNL     1       6.277  -1.591   2.606  1.00  0.00           H  
HETATM   81  H18 UNL     1       4.540  -1.281   2.900  1.00  0.00           H  
HETATM   82  H19 UNL     1       5.439  -3.396   0.223  1.00  0.00           H  
HETATM   83  H20 UNL     1       6.832  -3.600   1.293  1.00  0.00           H  
HETATM   84  H21 UNL     1       5.526  -5.640   2.288  1.00  0.00           H  
HETATM   85  H22 UNL     1       4.315  -5.318   0.940  1.00  0.00           H  
HETATM   86  H23 UNL     1       5.733  -7.651   1.486  1.00  0.00           H  
HETATM   87  H24 UNL     1       4.594  -7.331   0.156  1.00  0.00           H  
HETATM   88  H25 UNL     1       6.233  -7.961  -1.531  1.00  0.00           H  
HETATM   89  H26 UNL     1       6.073  -9.283  -0.336  1.00  0.00           H  
HETATM   90  H27 UNL     1       7.702  -9.684   1.246  1.00  0.00           H  
HETATM   91  H28 UNL     1       9.185  -8.676   1.228  1.00  0.00           H  
HETATM   92  H29 UNL     1       7.680  -8.009   1.889  1.00  0.00           H  
HETATM   93  H30 UNL     1       0.924   2.459   0.297  1.00  0.00           H  
HETATM   94  H31 UNL     1       1.623   2.544  -1.322  1.00  0.00           H  
HETATM   95  H32 UNL     1       2.141   4.492  -0.100  1.00  0.00           H  
HETATM   96  H33 UNL     1       3.589   3.635  -0.651  1.00  0.00           H  
HETATM   97  H34 UNL     1       4.257   4.654   2.809  1.00  0.00           H  
HETATM   98  H35 UNL     1       3.418   5.587   1.481  1.00  0.00           H  
HETATM   99  H36 UNL     1       5.066   4.818  -0.156  1.00  0.00           H  
HETATM  100  H37 UNL     1       5.838   3.714   0.990  1.00  0.00           H  
HETATM  101  H38 UNL     1       5.184   7.107  -0.000  1.00  0.00           H  
HETATM  102  H39 UNL     1       4.683   7.086   1.785  1.00  0.00           H  
HETATM  103  H40 UNL     1       5.940   9.087   1.158  1.00  0.00           H  
HETATM  104  H41 UNL     1       7.353   8.107   0.680  1.00  0.00           H  
HETATM  105  H42 UNL     1       8.110   9.272   3.887  1.00  0.00           H  
HETATM  106  H43 UNL     1       7.157  10.127   2.647  1.00  0.00           H  
HETATM  107  H44 UNL     1       8.593   9.105   2.135  1.00  0.00           H  
HETATM  108  H45 UNL     1       0.239   0.910  -0.981  1.00  0.00           H  
HETATM  109  H46 UNL     1      -2.201  -1.243  -3.675  1.00  0.00           H  
HETATM  110  H47 UNL     1      -5.773   3.115  -0.850  1.00  0.00           H  
HETATM  111  H48 UNL     1      -3.833   3.849  -4.664  1.00  0.00           H  
HETATM  112  H49 UNL     1      -5.371   3.670  -3.670  1.00  0.00           H  
HETATM  113  H50 UNL     1      -2.819   4.949  -2.605  1.00  0.00           H  
HETATM  114  H51 UNL     1      -4.368   4.786  -1.769  1.00  0.00           H  
HETATM  115  H52 UNL     1      -4.244   7.002  -2.795  1.00  0.00           H  
HETATM  116  H53 UNL     1      -3.875   6.284  -4.415  1.00  0.00           H  
HETATM  117  H54 UNL     1      -6.246   5.725  -2.862  1.00  0.00           H  
HETATM  118  H55 UNL     1      -2.860   1.774  -5.754  1.00  0.00           H  
HETATM  119  H56 UNL     1      -1.376   1.000  -4.946  1.00  0.00           H  
HETATM  120  H57 UNL     1      -1.661   2.751  -4.825  1.00  0.00           H  
HETATM  121  H58 UNL     1      -3.332  -4.014  -3.607  1.00  0.00           H  
HETATM  122  H59 UNL     1      -2.009  -5.153  -3.172  1.00  0.00           H  
HETATM  123  H60 UNL     1      -3.791  -5.555  -2.833  1.00  0.00           H  
HETATM  124  H61 UNL     1      -5.129  -1.597  -1.788  1.00  0.00           H  
HETATM  125  H62 UNL     1      -4.919  -3.036  -2.877  1.00  0.00           H  
HETATM  126  H63 UNL     1      -6.353  -2.887  -0.186  1.00  0.00           H  
HETATM  127  H64 UNL     1      -7.120  -2.914  -1.785  1.00  0.00           H  
HETATM  128  H65 UNL     1      -7.150  -5.211  -0.781  1.00  0.00           H  
HETATM  129  H66 UNL     1      -6.130  -5.109  -2.303  1.00  0.00           H  
HETATM  130  H67 UNL     1      -5.094  -6.200  -0.558  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3   67   68
CONECT    3    4    4   48
CONECT    4    5    7
CONECT    5    6   69   70
CONECT    6   71   72   73
CONECT    7    8    8   49
CONECT    8    9   74
CONECT    9   10   59   59
CONECT   10   11   75
CONECT   11   12   57   57
CONECT   12   13   13   76
CONECT   13   14
CONECT   14   15   15   41
CONECT   15   16   77
CONECT   16   17   28   28
CONECT   17   18
CONECT   18   19   78   79
CONECT   19   20   80   81
CONECT   20   21
CONECT   21   22   82   83
CONECT   22   23   84   85
CONECT   23   24
CONECT   24   25   86   87
CONECT   25   26   88   89
CONECT   26   27
CONECT   27   90   91   92
CONECT   28   29   40
CONECT   29   30
CONECT   30   31   93   94
CONECT   31   32   95   96
CONECT   32   33
CONECT   33   34   97   98
CONECT   34   35   99  100
CONECT   35   36
CONECT   36   37  101  102
CONECT   37   38  103  104
CONECT   38   39
CONECT   39  105  106  107
CONECT   40   41   41  108
CONECT   41   42
CONECT   42   43   43
CONECT   43   44  109
CONECT   44   45   45   55
CONECT   45   46
CONECT   46   47   47   50
CONECT   47   48  110
CONECT   48   49   49
CONECT   50   51   55   55
CONECT   51   52  111  112
CONECT   52   53  113  114
CONECT   53   54  115  116
CONECT   54  117
CONECT   55   56
CONECT   56  118  119  120
CONECT   57   58   59
CONECT   58  121  122  123
CONECT   59   60
CONECT   60   61  124  125
CONECT   61   62  126  127
CONECT   62   63  128  129
CONECT   63  130
END

HMDB0254902
     RDKit          3D
Motexafin
130134  0  0  0  0  0  0  0  0999 V2000
   -7.0065    3.0900    2.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5326    2.8433    2.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1392    1.6140    1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6786    0.4296    2.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873    0.0360    3.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2389   -1.0241    4.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4154   -0.4594    1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8277   -1.5616    0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210   -2.7107    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547   -3.3627    0.4670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8832   -4.1179   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5711   -4.6067   -0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680   -3.7705   -1.1872 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7323   -2.4744   -1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299   -2.3282   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6672   -1.1794   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8735   -1.1176    0.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0524   -1.0598    0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2654   -1.7605    2.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9863   -3.1044    2.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7634   -3.7893    1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3742   -5.2431    1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1127   -6.0040    0.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6675   -7.3124    0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4212   -8.2291   -0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7763   -8.2318   -0.1952 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0632   -8.6584    1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498    0.0038   -0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780    1.1962   -0.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801    2.4051   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7810    3.5965    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890    3.5901    1.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0227    4.6577    1.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2965    4.7003    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1256    5.7518    1.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5228    6.9580    1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4632    8.1241    1.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8868    8.1383    2.6535 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7420    9.2122    2.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7078   -0.0935   -0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404   -1.2977   -1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1561   -1.1202   -1.7711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737   -0.7416   -2.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767    0.4377   -2.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6236    0.7625   -1.7006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2852    1.9070   -1.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2048    2.3369   -0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1627    1.4861    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7709    0.3274    0.0813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7999    2.4339   -3.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2409    3.7236   -3.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197    4.9063   -2.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4153    6.1493   -3.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7972    6.0153   -3.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9111    1.5880   -3.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1677    1.7455   -4.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8709   -4.0457   -1.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0089   -4.7953   -2.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7823   -3.1704   -1.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9802   -2.7078   -1.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2219   -3.2984   -1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2338   -4.7955   -1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1224   -5.2184   -0.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2208    2.6234    1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2159    4.1571    2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6285    2.5634    2.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9978    3.7129    2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4201    2.7619    3.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2751   -0.4764    3.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2816    0.8778    4.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3549   -1.8570    3.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9230   -1.4051    5.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2540   -0.5999    4.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582   -0.7672    0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239   -3.3567    1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694   -5.6581   -1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6668   -3.2250   -0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4047    0.0144    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9037   -1.4115    0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2773   -1.5909    2.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5398   -1.2810    2.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4390   -3.3959    0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8324   -3.5996    1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5257   -5.6399    2.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3152   -5.3178    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7332   -7.6507    1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5939   -7.3307    0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2333   -7.9614   -1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0728   -9.2834   -0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7015   -9.6836    1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1854   -8.6761    1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6803   -8.0091    1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9240    2.4592    0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6228    2.5445   -1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    4.4920   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5886    3.6353   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570    4.6536    2.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176    5.5866    1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661    4.8183   -0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8380    3.7136    0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1839    7.1074   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6835    7.0856    1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405    9.0868    1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3531    8.1067    0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1100    9.2716    3.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1565   10.1274    2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5931    9.1045    2.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394    0.9103   -0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013   -1.2430   -3.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7734    3.1152   -0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8329    3.8487   -4.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3711    3.6695   -3.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192    4.9493   -2.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680    4.7858   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443    7.0021   -2.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8748    6.2842   -4.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2456    5.7248   -2.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8602    1.7742   -5.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3761    0.9999   -4.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607    2.7512   -4.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317   -4.0141   -3.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0086   -5.1531   -3.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7910   -5.5550   -2.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1288   -1.5965   -1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9187   -3.0361   -2.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3532   -2.8872   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1200   -2.9135   -1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1500   -5.2112   -0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1298   -5.1086   -2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0945   -6.2001   -0.5582 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
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 16 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 28 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 46 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 50 55  2  0
 55 56  1  0
 11 57  2  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 48  3  1  0
 49  7  1  0
 59  9  2  0
 41 14  1  0
 55 44  1  0
  1 64  1  0
  1 65  1  0
  1 66  1  0
  2 67  1  0
  2 68  1  0
  5 69  1  0
  5 70  1  0
  6 71  1  0
  6 72  1  0
  6 73  1  0
  8 74  1  0
 10 75  1  0
 12 76  1  0
 15 77  1  0
 18 78  1  0
 18 79  1  0
 19 80  1  0
 19 81  1  0
 21 82  1  0
 21 83  1  0
 22 84  1  0
 22 85  1  0
 24 86  1  0
 24 87  1  0
 25 88  1  0
 25 89  1  0
 27 90  1  0
 27 91  1  0
 27 92  1  0
 30 93  1  0
 30 94  1  0
 31 95  1  0
 31 96  1  0
 33 97  1  0
 33 98  1  0
 34 99  1  0
 34100  1  0
 36101  1  0
 36102  1  0
 37103  1  0
 37104  1  0
 39105  1  0
 39106  1  0
 39107  1  0
 40108  1  0
 43109  1  0
 47110  1  0
 51111  1  0
 51112  1  0
 52113  1  0
 52114  1  0
 53115  1  0
 53116  1  0
 54117  1  0
 56118  1  0
 56119  1  0
 56120  1  0
 58121  1  0
 58122  1  0
 58123  1  0
 60124  1  0
 60125  1  0
 61126  1  0
 61127  1  0
 62128  1  0
 62129  1  0
 63130  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₈H₆₇N₅O₁₀

Average Molecular Weight

874.089

Monoisotopic Molecular Weight

873.488793377

IUPAC Name

3-[4,5-diethyl-24-(3-hydroxypropyl)-16,17-bis({2-[2-(2-methoxyethoxy)ethoxy]ethoxy})-10,23-dimethyl-13,20,25,26,27-pentaazapentacyclo[20.2.1.1^{3,6}.1^{8,11}.0^{14,19}]heptacosa-1,3(27),4,6,8,10,12,14,16,18,20,22(25),23-tridecaen-9-yl]propan-1-ol

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC1=C(CC)C2=N\C\1=C/C1=C(CCCO)C(C)=C(N1)\C=N/C1=CC(OCCOCCOCCOC)=C(OCCOCCOCCOC)C=C1\N=C/C1=N/C(=C\2)/C(CCCO)=C1C

InChI Identifier

InChI=1S/C48H67N5O10/c1-7-35-36(8-2)40-28-42-38(12-10-14-55)34(4)46(53-42)32-50-44-30-48(63-26-24-61-22-20-59-18-16-57-6)47(62-25-23-60-21-19-58-17-15-56-5)29-43(44)49-31-45-33(3)37(11-9-13-54)41(52-45)27-39(35)51-40/h27-32,52,54-55H,7-26H2,1-6H3/b39-27-,40-28-,41-27+,42-28-,45-31+,46-32-,49-31-,49-43-,50-32-,50-44-

InChI Key

JFOHFDSMPQIOES-ZCCZCKIMSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.8	ALOGPS
logP	6.76	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	15.51	ChemAxon
pKa (Strongest Basic)	4.47	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	181.65 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	242.47 m³·mol⁻¹	ChemAxon
Polarizability	105.8 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]+	292.633	30932474
DeepCCS	[M-H]-	290.242	30932474
DeepCCS	[M-2H]-	324.005	30932474
DeepCCS	[M+Na]+	298.655	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Motexafin	CCC1=C(CC)C2=N\C\1=C/C1=C(CCCO)C(C)=C(N1)\C=N/C1=CC(OCCOCCOCCOC)=C(OCCOCCOCCOC)C=C1\N=C/C1=N/C(=C\2)/C(CCCO)=C1C	6128.5	Standard polar	33892256
Motexafin	CCC1=C(CC)C2=N\C\1=C/C1=C(CCCO)C(C)=C(N1)\C=N/C1=CC(OCCOCCOCCOC)=C(OCCOCCOCCOC)C=C1\N=C/C1=N/C(=C\2)/C(CCCO)=C1C	5775.3	Standard non polar	33892256
Motexafin	CCC1=C(CC)C2=N\C\1=C/C1=C(CCCO)C(C)=C(N1)\C=N/C1=CC(OCCOCCOCCOC)=C(OCCOCCOCCOC)C=C1\N=C/C1=N/C(=C\2)/C(CCCO)=C1C	7588.7	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Motexafin 10V, Positive-QTOF	splash10-0ab9-8000000190-af0c8952c8e8b4a048c3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Motexafin 20V, Positive-QTOF	splash10-0c30-2000000490-2970535e3c382218a7ec	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Motexafin 40V, Positive-QTOF	splash10-0aba-9000001540-ddf04aa71704742d9046	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Motexafin 10V, Negative-QTOF	splash10-0zmi-4000000910-39a2f41edc680082246b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Motexafin 20V, Negative-QTOF	splash10-0002-0000000910-f2deef1d408849b7a230	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Motexafin 40V, Negative-QTOF	splash10-001l-2000001910-3d63a1e4c73117e98340	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Motexafin (HMDB0254902)

MOL for HMDB0254902 (Motexafin)

3D MOL for HMDB0254902 (Motexafin)

3D SDF for HMDB0254902 (Motexafin)

3D-SDF for HMDB0254902 (Motexafin)

PDB for HMDB0254902 (Motexafin)

3D PDB for HMDB0254902 (Motexafin)

SMILES for HMDB0254902 (Motexafin)

INCHI for HMDB0254902 (Motexafin)

Structure for HMDB0254902 (Motexafin)

3D Structure for HMDB0254902 (Motexafin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra