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 13:23:39 UTC

Update Date

2021-09-26 23:08:01 UTC

HMDB ID

HMDB0254202

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Luminespib

Description

luminespib, also known as NVP-auy922, belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety. luminespib is a very strong basic compound (based on its pKa). A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-(2,4-dihydroxy-5-isopropylphenyl)-4--1,2-oxazole-3-carboxylic acid with the amino group of ethylamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Luminespib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Luminespib is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05031421032D          

 34 37  0  0  0  0            999 V2000
    0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8305   -0.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6811    0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1720    1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874    1.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458    2.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5259    2.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5697    1.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1390    1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1828    0.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1282    2.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3455   -0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3435    2.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7413    2.2730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744   -1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -0.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9674    1.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 17  5  2  0  0  0  0
 17  6  1  0  0  0  0
 17 15  1  0  0  0  0
 18  7  2  0  0  0  0
 18  8  1  0  0  0  0
 19 13  2  0  0  0  0
 19 16  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  2  0  0  0  0
 21 19  1  0  0  0  0
 22 14  1  0  0  0  0
 22 20  2  0  0  0  0
 23 18  1  0  0  0  0
 24 23  1  0  0  0  0
 25 20  1  0  0  0  0
 25 23  2  0  0  0  0
 26 24  1  0  0  0  0
 27  4  1  0  0  0  0
 27 26  1  0  0  0  0
 28 24  2  0  0  0  0
 29  9  1  0  0  0  0
 29 10  1  0  0  0  0
 29 15  1  0  0  0  0
 30 21  1  0  0  0  0
 31 22  1  0  0  0  0
 32 26  2  0  0  0  0
 33 11  1  0  0  0  0
 33 12  1  0  0  0  0
 34 25  1  0  0  0  0
 34 28  1  0  0  0  0
M  END

HMDB0254202
     RDKit          3D
Luminespib
 65 68  0  0  0  0  0  0  0  0999 V2000
   -0.0296    6.7106    0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007    6.7567   -0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4674    5.6110   -0.8610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    4.3143   -0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206    4.1827   -0.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099    3.1030   -0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0102    3.0862   -1.1574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854    1.8546   -1.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3991    1.0277   -1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010   -0.4098   -1.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250   -1.0510   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4405   -2.4101   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3147   -3.0716    0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0224   -2.0999    1.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3505   -3.9601    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7167   -3.1505   -0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555   -4.5296   -0.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837   -2.5075   -1.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7616   -1.1232   -1.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253   -0.5119   -2.8482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653    1.8039   -0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780    1.3196   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    1.6158   -1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772    1.1657   -1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6647    0.4413    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0429   -0.0082    0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2029   -0.9812    1.3027 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837   -2.1639    0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335   -3.2924    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4846   -2.7867   -0.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2654   -2.2650    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5940   -1.1498    1.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666    0.1532    0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    0.6002    0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525    7.5342    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939    5.7580    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775    6.7399    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348    7.7043   -0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2103    6.6605   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4861    5.6941   -1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854   -0.4213    0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875   -3.7204    1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5981   -1.3288    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7352   -2.6213    2.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2611   -1.6380    2.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9860   -4.9984    0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2011   -4.0387    0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7826   -3.5184   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3159   -5.0590   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3160   -3.0946   -2.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151   -1.0681   -3.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8309    2.1852   -2.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412    1.4115   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4120   -0.4091   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7334    0.8465    0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9569   -2.5284    1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6936   -1.9688    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5930   -3.9430    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742   -3.8710   -0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2341   -1.9361    0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5234   -3.0980    1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1494   -0.1926    1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7079   -1.3017    2.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373   -0.4213    1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4173    0.3688    1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 12 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
  9 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 25 33  1  0
 33 34  2  0
 21  6  1  0
 34 22  1  0
 19 10  1  0
 32 27  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
 11 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
 17 49  1  0
 18 50  1  0
 20 51  1  0
 23 52  1  0
 24 53  1  0
 26 54  1  0
 26 55  1  0
 28 56  1  0
 28 57  1  0
 29 58  1  0
 29 59  1  0
 31 60  1  0
 31 61  1  0
 32 62  1  0
 32 63  1  0
 33 64  1  0
 34 65  1  0
M  END


  Mrv0541 05031421032D          

 34 37  0  0  0  0            999 V2000
    0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8305   -0.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6811    0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1720    1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874    1.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458    2.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5259    2.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5697    1.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1390    1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1828    0.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1282    2.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3455   -0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3435    2.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7413    2.2730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744   -1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -0.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9674    1.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 17  5  2  0  0  0  0
 17  6  1  0  0  0  0
 17 15  1  0  0  0  0
 18  7  2  0  0  0  0
 18  8  1  0  0  0  0
 19 13  2  0  0  0  0
 19 16  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  2  0  0  0  0
 21 19  1  0  0  0  0
 22 14  1  0  0  0  0
 22 20  2  0  0  0  0
 23 18  1  0  0  0  0
 24 23  1  0  0  0  0
 25 20  1  0  0  0  0
 25 23  2  0  0  0  0
 26 24  1  0  0  0  0
 27  4  1  0  0  0  0
 27 26  1  0  0  0  0
 28 24  2  0  0  0  0
 29  9  1  0  0  0  0
 29 10  1  0  0  0  0
 29 15  1  0  0  0  0
 30 21  1  0  0  0  0
 31 22  1  0  0  0  0
 32 26  2  0  0  0  0
 33 11  1  0  0  0  0
 33 12  1  0  0  0  0
 34 25  1  0  0  0  0
 34 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254202

> <DATABASE_NAME>
hmdb

> <SMILES>
CCNC(=O)C1=NOC(=C1C1=CC=C(CN2CCOCC2)C=C1)C1=C(O)C=C(O)C(=C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,30-31H,4,9-12,15H2,1-3H3,(H,27,32)

> <INCHI_KEY>
NDAZATDQFDPQBD-UHFFFAOYSA-N

> <FORMULA>
C26H31N3O5

> <MOLECULAR_WEIGHT>
465.5414

> <EXACT_MASS>
465.226371117

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
50.72729876880908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
3.551816634189584

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.971477653141967

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.51013880831851

> <JCHEM_PKA_STRONGEST_BASIC>
7.13165059002463

> <JCHEM_POLAR_SURFACE_AREA>
108.06

> <JCHEM_REFRACTIVITY>
131.77139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nvp-AUY922

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254202
     RDKit          3D
Luminespib
 65 68  0  0  0  0  0  0  0  0999 V2000
   -0.0296    6.7106    0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007    6.7567   -0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4674    5.6110   -0.8610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    4.3143   -0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206    4.1827   -0.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099    3.1030   -0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0102    3.0862   -1.1574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854    1.8546   -1.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3991    1.0277   -1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010   -0.4098   -1.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250   -1.0510   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4405   -2.4101   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3147   -3.0716    0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0224   -2.0999    1.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3505   -3.9601    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7167   -3.1505   -0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555   -4.5296   -0.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837   -2.5075   -1.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7616   -1.1232   -1.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253   -0.5119   -2.8482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653    1.8039   -0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780    1.3196   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    1.6158   -1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772    1.1657   -1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6647    0.4413    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0429   -0.0082    0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2029   -0.9812    1.3027 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837   -2.1639    0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335   -3.2924    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4846   -2.7867   -0.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2654   -2.2650    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5940   -1.1498    1.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666    0.1532    0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    0.6002    0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525    7.5342    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939    5.7580    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775    6.7399    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348    7.7043   -0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2103    6.6605   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4861    5.6941   -1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854   -0.4213    0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875   -3.7204    1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5981   -1.3288    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7352   -2.6213    2.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2611   -1.6380    2.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9860   -4.9984    0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2011   -4.0387    0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7826   -3.5184   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3159   -5.0590   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3160   -3.0946   -2.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151   -1.0681   -3.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8309    2.1852   -2.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412    1.4115   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4120   -0.4091   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7334    0.8465    0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9569   -2.5284    1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6936   -1.9688    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5930   -3.9430    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742   -3.8710   -0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2341   -1.9361    0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5234   -3.0980    1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1494   -0.1926    1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7079   -1.3017    2.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373   -0.4213    1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4173    0.3688    1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 12 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
  9 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 25 33  1  0
 33 34  2  0
 21  6  1  0
 34 22  1  0
 19 10  1  0
 32 27  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
 11 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
 17 49  1  0
 18 50  1  0
 20 51  1  0
 23 52  1  0
 24 53  1  0
 26 54  1  0
 26 55  1  0
 28 56  1  0
 28 57  1  0
 29 58  1  0
 29 59  1  0
 31 60  1  0
 31 61  1  0
 32 62  1  0
 32 63  1  0
 33 64  1  0
 34 65  1  0
M  END

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   16                                                            
CONECT    3   16                                                            
CONECT    4    1   27                                                       
CONECT    5    7   17                                                       
CONECT    6    8   17                                                       
CONECT    7    5   18                                                       
CONECT    8    6   18                                                       
CONECT    9   11   29                                                       
CONECT   10   12   29                                                       
CONECT   11    9   33                                                       
CONECT   12   10   33                                                       
CONECT   13   19   20                                                       
CONECT   14   21   22                                                       
CONECT   15   17   29                                                       
CONECT   16    2    3   19                                                  
CONECT   17    5    6   15                                                  
CONECT   18    7    8   23                                                  
CONECT   19   13   16   21                                                  
CONECT   20   13   22   25                                                  
CONECT   21   14   19   30                                                  
CONECT   22   14   20   31                                                  
CONECT   23   18   24   25                                                  
CONECT   24   23   26   28                                                  
CONECT   25   20   23   34                                                  
CONECT   26   24   27   32                                                  
CONECT   27    4   26                                                       
CONECT   28   24   34                                                       
CONECT   29    9   10   15                                                  
CONECT   30   21                                                            
CONECT   31   22                                                            
CONECT   32   26                                                            
CONECT   33   11   12                                                       
CONECT   34   25   28                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0254202
HETATM    1  C1  UNL     1      -0.030   6.711   0.735  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.601   6.757  -0.685  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.467   5.611  -0.861  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.908   4.314  -0.715  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.321   4.183  -0.438  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.710   3.103  -0.876  1.00  0.00           C  
HETATM    7  N2  UNL     1      -3.010   3.086  -1.157  1.00  0.00           N  
HETATM    8  O2  UNL     1      -3.385   1.855  -1.224  1.00  0.00           O  
HETATM    9  C5  UNL     1      -2.399   1.028  -1.000  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.501  -0.410  -1.006  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.325  -1.051  -0.102  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.441  -2.410  -0.086  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.315  -3.072   0.875  1.00  0.00           C  
HETATM   14  C10 UNL     1      -5.022  -2.100   1.797  1.00  0.00           C  
HETATM   15  C11 UNL     1      -5.351  -3.960   0.247  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.717  -3.151  -0.992  1.00  0.00           C  
HETATM   17  O3  UNL     1      -2.855  -4.530  -0.950  1.00  0.00           O  
HETATM   18  C13 UNL     1      -1.884  -2.507  -1.906  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.762  -1.123  -1.928  1.00  0.00           C  
HETATM   20  O4  UNL     1      -0.925  -0.512  -2.848  1.00  0.00           O  
HETATM   21  C15 UNL     1      -1.265   1.804  -0.764  1.00  0.00           C  
HETATM   22  C16 UNL     1       0.078   1.320  -0.466  1.00  0.00           C  
HETATM   23  C17 UNL     1       1.078   1.616  -1.366  1.00  0.00           C  
HETATM   24  C18 UNL     1       2.377   1.166  -1.104  1.00  0.00           C  
HETATM   25  C19 UNL     1       2.665   0.441   0.024  1.00  0.00           C  
HETATM   26  C20 UNL     1       4.043  -0.008   0.268  1.00  0.00           C  
HETATM   27  N3  UNL     1       4.203  -0.981   1.303  1.00  0.00           N  
HETATM   28  C21 UNL     1       3.484  -2.164   0.971  1.00  0.00           C  
HETATM   29  C22 UNL     1       4.333  -3.292   0.463  1.00  0.00           C  
HETATM   30  O5  UNL     1       5.485  -2.787  -0.176  1.00  0.00           O  
HETATM   31  C23 UNL     1       6.265  -2.265   0.871  1.00  0.00           C  
HETATM   32  C24 UNL     1       5.594  -1.150   1.572  1.00  0.00           C  
HETATM   33  C25 UNL     1       1.667   0.153   0.910  1.00  0.00           C  
HETATM   34  C26 UNL     1       0.374   0.600   0.651  1.00  0.00           C  
HETATM   35  H1  UNL     1      -0.453   7.534   1.352  1.00  0.00           H  
HETATM   36  H2  UNL     1      -0.294   5.758   1.243  1.00  0.00           H  
HETATM   37  H3  UNL     1       1.078   6.740   0.683  1.00  0.00           H  
HETATM   38  H4  UNL     1      -1.135   7.704  -0.873  1.00  0.00           H  
HETATM   39  H5  UNL     1       0.210   6.661  -1.436  1.00  0.00           H  
HETATM   40  H6  UNL     1      -2.486   5.694  -1.090  1.00  0.00           H  
HETATM   41  H7  UNL     1      -3.885  -0.421   0.605  1.00  0.00           H  
HETATM   42  H8  UNL     1      -3.687  -3.720   1.536  1.00  0.00           H  
HETATM   43  H9  UNL     1      -5.598  -1.329   1.236  1.00  0.00           H  
HETATM   44  H10 UNL     1      -5.735  -2.621   2.450  1.00  0.00           H  
HETATM   45  H11 UNL     1      -4.261  -1.638   2.470  1.00  0.00           H  
HETATM   46  H12 UNL     1      -4.986  -4.998   0.085  1.00  0.00           H  
HETATM   47  H13 UNL     1      -6.201  -4.039   0.955  1.00  0.00           H  
HETATM   48  H14 UNL     1      -5.783  -3.518  -0.694  1.00  0.00           H  
HETATM   49  H15 UNL     1      -2.316  -5.059  -1.623  1.00  0.00           H  
HETATM   50  H16 UNL     1      -1.316  -3.095  -2.618  1.00  0.00           H  
HETATM   51  H17 UNL     1      -0.415  -1.068  -3.490  1.00  0.00           H  
HETATM   52  H18 UNL     1       0.831   2.185  -2.248  1.00  0.00           H  
HETATM   53  H19 UNL     1       3.141   1.412  -1.826  1.00  0.00           H  
HETATM   54  H20 UNL     1       4.412  -0.409  -0.724  1.00  0.00           H  
HETATM   55  H21 UNL     1       4.733   0.846   0.473  1.00  0.00           H  
HETATM   56  H22 UNL     1       2.957  -2.528   1.887  1.00  0.00           H  
HETATM   57  H23 UNL     1       2.694  -1.969   0.215  1.00  0.00           H  
HETATM   58  H24 UNL     1       4.593  -3.943   1.297  1.00  0.00           H  
HETATM   59  H25 UNL     1       3.774  -3.871  -0.290  1.00  0.00           H  
HETATM   60  H26 UNL     1       7.234  -1.936   0.459  1.00  0.00           H  
HETATM   61  H27 UNL     1       6.523  -3.098   1.589  1.00  0.00           H  
HETATM   62  H28 UNL     1       6.149  -0.193   1.368  1.00  0.00           H  
HETATM   63  H29 UNL     1       5.708  -1.302   2.678  1.00  0.00           H  
HETATM   64  H30 UNL     1       1.837  -0.421   1.833  1.00  0.00           H  
HETATM   65  H31 UNL     1      -0.417   0.369   1.358  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4   40
CONECT    4    5    5    6
CONECT    6    7    7   21
CONECT    7    8
CONECT    8    9
CONECT    9   10   21   21
CONECT   10   11   11   19
CONECT   11   12   41
CONECT   12   13   16   16
CONECT   13   14   15   42
CONECT   14   43   44   45
CONECT   15   46   47   48
CONECT   16   17   18
CONECT   17   49
CONECT   18   19   19   50
CONECT   19   20
CONECT   20   51
CONECT   21   22
CONECT   22   23   23   34
CONECT   23   24   52
CONECT   24   25   25   53
CONECT   25   26   33
CONECT   26   27   54   55
CONECT   27   28   32
CONECT   28   29   56   57
CONECT   29   30   58   59
CONECT   30   31
CONECT   31   32   60   61
CONECT   32   62   63
CONECT   33   34   34   64
CONECT   34   65
END

HMDB0254202
     RDKit          3D
Luminespib
 65 68  0  0  0  0  0  0  0  0999 V2000
   -0.0296    6.7106    0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007    6.7567   -0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4674    5.6110   -0.8610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    4.3143   -0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206    4.1827   -0.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099    3.1030   -0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0102    3.0862   -1.1574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854    1.8546   -1.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3991    1.0277   -1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010   -0.4098   -1.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250   -1.0510   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4405   -2.4101   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3147   -3.0716    0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0224   -2.0999    1.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3505   -3.9601    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7167   -3.1505   -0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555   -4.5296   -0.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837   -2.5075   -1.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7616   -1.1232   -1.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253   -0.5119   -2.8482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653    1.8039   -0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780    1.3196   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    1.6158   -1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772    1.1657   -1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6647    0.4413    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0429   -0.0082    0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2029   -0.9812    1.3027 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837   -2.1639    0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335   -3.2924    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4846   -2.7867   -0.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2654   -2.2650    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5940   -1.1498    1.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666    0.1532    0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    0.6002    0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525    7.5342    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939    5.7580    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775    6.7399    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348    7.7043   -0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2103    6.6605   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4861    5.6941   -1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854   -0.4213    0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875   -3.7204    1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5981   -1.3288    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7352   -2.6213    2.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2611   -1.6380    2.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9860   -4.9984    0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2011   -4.0387    0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7826   -3.5184   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3159   -5.0590   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3160   -3.0946   -2.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151   -1.0681   -3.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8309    2.1852   -2.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412    1.4115   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4120   -0.4091   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7334    0.8465    0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9569   -2.5284    1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6936   -1.9688    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5930   -3.9430    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742   -3.8710   -0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2341   -1.9361    0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5234   -3.0980    1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1494   -0.1926    1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7079   -1.3017    2.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373   -0.4213    1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4173    0.3688    1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 12 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
  9 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 25 33  1  0
 33 34  2  0
 21  6  1  0
 34 22  1  0
 19 10  1  0
 32 27  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
 11 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
 17 49  1  0
 18 50  1  0
 20 51  1  0
 23 52  1  0
 24 53  1  0
 26 54  1  0
 26 55  1  0
 28 56  1  0
 28 57  1  0
 29 58  1  0
 29 59  1  0
 31 60  1  0
 31 61  1  0
 32 62  1  0
 32 63  1  0
 33 64  1  0
 34 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
NVP-AUY922	ChEBI
5-(2,4-Dihydroxy-5-isopropylphenyl)-N-ethyl-4-(4-(morpholinomethyl)phenyl)isoxazole-3-carboxamide	MeSH
5-(2,4-Dihydroxy-5-isopropylphenyl)-4-(4-morpholin-4-ylmethylphenyl)isoxazole-3-carboxylic acid ethylamide	MeSH

Chemical Formula

C₂₆H₃₁N₃O₅

Average Molecular Weight

465.5414

Monoisotopic Molecular Weight

465.226371117

IUPAC Name

5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide

Traditional Name

nvp-AUY922

CAS Registry Number

Not Available

SMILES

CCNC(=O)C1=NOC(=C1C1=CC=C(CN2CCOCC2)C=C1)C1=C(O)C=C(O)C(=C1)C(C)C

InChI Identifier

InChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,30-31H,4,9-12,15H2,1-3H3,(H,27,32)

InChI Key

NDAZATDQFDPQBD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Cumenes

Direct Parent

Cumenes

Alternative Parents

Substituents

Cumene
Phenylpropane
2-heteroaryl carboxamide
Benzylamine
Phenylmethylamine
Resorcinol
Phenol
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Morpholine
Oxazinane
Azole
Heteroaromatic compound
Isoxazole
Secondary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Carboxamide group
Amino acid or derivatives
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

monocarboxylic acid amide (CHEBI:83656 )
resorcinols (CHEBI:83656 )
aromatic amide (CHEBI:83656 )
morpholines (CHEBI:83656 )
isoxazoles (CHEBI:83656 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.85	ALOGPS
logP	3.55	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	8.51	ChemAxon
pKa (Strongest Basic)	7.13	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	108.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	131.77 m³·mol⁻¹	ChemAxon
Polarizability	50.73 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	210.754	30932474
DeepCCS	[M-H]-	208.359	30932474
DeepCCS	[M-2H]-	241.243	30932474
DeepCCS	[M+Na]+	216.714	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Luminespib	CCNC(=O)C1=NOC(=C1C1=CC=C(CN2CCOCC2)C=C1)C1=C(O)C=C(O)C(=C1)C(C)C	4156.2	Standard polar	33892256
Luminespib	CCNC(=O)C1=NOC(=C1C1=CC=C(CN2CCOCC2)C=C1)C1=C(O)C=C(O)C(=C1)C(C)C	3493.0	Standard non polar	33892256
Luminespib	CCNC(=O)C1=NOC(=C1C1=CC=C(CN2CCOCC2)C=C1)C1=C(O)C=C(O)C(=C1)C(C)C	3946.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Luminespib,3TMS,isomer #1	CCN(C(=O)C1=NOC(C2=CC(C(C)C)=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)=C1C1=CC=C(CN2CCOCC2)C=C1)[Si](C)(C)C	3739.5	Semi standard non polar	33892256
Luminespib,3TMS,isomer #1	CCN(C(=O)C1=NOC(C2=CC(C(C)C)=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)=C1C1=CC=C(CN2CCOCC2)C=C1)[Si](C)(C)C	2839.2	Standard non polar	33892256
Luminespib,3TMS,isomer #1	CCN(C(=O)C1=NOC(C2=CC(C(C)C)=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)=C1C1=CC=C(CN2CCOCC2)C=C1)[Si](C)(C)C	4552.2	Standard polar	33892256
Luminespib,3TBDMS,isomer #1	CCN(C(=O)C1=NOC(C2=CC(C(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)=C1C1=CC=C(CN2CCOCC2)C=C1)[Si](C)(C)C(C)(C)C	4246.2	Semi standard non polar	33892256
Luminespib,3TBDMS,isomer #1	CCN(C(=O)C1=NOC(C2=CC(C(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)=C1C1=CC=C(CN2CCOCC2)C=C1)[Si](C)(C)C(C)(C)C	3494.3	Standard non polar	33892256
Luminespib,3TBDMS,isomer #1	CCN(C(=O)C1=NOC(C2=CC(C(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)=C1C1=CC=C(CN2CCOCC2)C=C1)[Si](C)(C)C(C)(C)C	4683.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Luminespib GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uk9-2014900000-3f82093c5a6760a6f8de	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Luminespib GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Luminespib GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Luminespib GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Luminespib GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Luminespib GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Luminespib GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Luminespib GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Luminespib GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Luminespib GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Luminespib GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Luminespib GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Luminespib GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Luminespib GC-MS (TBDMS_2_3) - 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 - Luminespib 10V, Positive-QTOF	splash10-014i-0001900000-a393848202952679d602	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luminespib 20V, Positive-QTOF	splash10-00tb-0009600000-103860f1d602c78dfbff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luminespib 40V, Positive-QTOF	splash10-002r-0019100000-535cf2544608865548ed	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

NVP-AUY922

METLIN ID

Not Available

PubChem Compound

135539077

PDB ID

Not Available

ChEBI ID

83656

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 Luminespib (HMDB0254202)

MOL for HMDB0254202 (Luminespib)

3D MOL for HMDB0254202 (Luminespib)

3D SDF for HMDB0254202 (Luminespib)

3D-SDF for HMDB0254202 (Luminespib)

PDB for HMDB0254202 (Luminespib)

3D PDB for HMDB0254202 (Luminespib)

SMILES for HMDB0254202 (Luminespib)

INCHI for HMDB0254202 (Luminespib)

Structure for HMDB0254202 (Luminespib)

3D Structure for HMDB0254202 (Luminespib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra