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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-12 00:43:11 UTC

Update Date

2021-09-26 23:18:33 UTC

HMDB ID

HMDB0260437

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid

Description

2-({4-carboxy-1-hydroxy-4-[(4-{[4-hydroxy-2-(hydroxymethyl)-6H,7H,8H-cyclopenta[g]quinazolin-6-yl](prop-2-yn-1-yl)amino}phenyl)formamido]butylidene}amino)pentanedioic acid belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 2-({4-carboxy-1-hydroxy-4-[(4-{[4-hydroxy-2-(hydroxymethyl)-6H,7H,8H-cyclopenta[g]quinazolin-6-yl](prop-2-yn-1-yl)amino}phenyl)formamido]butylidene}amino)pentanedioic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(4-{[(6s)-2-(hydroxymethyl)-4-oxo-4,6,7,8-tetrahydro-1h-cyclopenta[g]quinazolin-6-yl](prop-2-yn-1-yl)amino}benzoyl)-l-gamma-glutamyl-d-glutamic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid 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


  Mrv1652309122102432D          

 47 50  0  0  0  0            999 V2000
   -2.0682   -2.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7827   -3.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971   -3.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971   -4.5586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2116   -4.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2978   -5.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1048   -5.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5173   -5.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9653   -4.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2202   -3.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0272   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5792   -4.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3243   -5.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3862   -4.1209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6411   -3.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0891   -2.7232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2821   -2.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7301   -2.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4481   -3.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7030   -2.3801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7827   -4.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682   -4.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3537   -4.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3537   -5.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682   -6.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7827   -5.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6393   -6.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6393   -7.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0752   -5.7961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897   -6.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5042   -5.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2186   -6.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331   -5.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331   -4.9711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6476   -6.2086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620   -5.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0765   -6.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7910   -5.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5055   -6.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2199   -5.7961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5055   -7.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620   -4.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0765   -4.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6476   -4.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897   -7.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5042   -7.4461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0752   -7.4461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 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  2  0  0  0  0
 39 41  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 30 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
M  END

HMDB0260437
     RDKit          3D
N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinaz...
 80 83  0  0  0  0  0  0  0  0999 V2000
   -4.7952   -2.6712   -1.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5147   -1.9064   -0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1590   -1.0176    0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8828    0.3399   -0.0373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5553    0.8497   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7448    0.7709   -1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4513    1.2353   -1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1057    1.7982   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138    2.2626   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081    3.4788    0.1805 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955    1.2977   -0.2631 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9434    1.5475   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5235    1.0983   -1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0014    1.2403   -1.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7852    0.3227   -0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2618   -0.7017   -0.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1498    0.5674   -0.5810 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8853   -0.3739    0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070   -1.1938   -0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6191   -2.2038   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7595   -1.6663    0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328   -0.4591    0.5365 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4952   -2.4641    1.5197 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5711    0.2752    1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8098    1.4943    1.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9923   -0.5589    2.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5329    1.0323    0.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9578    0.1175    1.5609 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7418    1.5120    1.4250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682    1.8906    1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9823    1.4202    1.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9562    1.1648   -0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0151    2.3767    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7215    1.8069    1.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7196    0.8986    0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9128    0.4461    1.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7315   -0.3850    0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9180   -0.8511    1.1782 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7057   -1.6607    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9948   -2.1472    1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8264   -3.4799    1.4146 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3003   -2.0172   -0.7792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1341   -1.5834   -1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7225   -1.9018   -2.4290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3081   -0.7505   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0981   -0.2846   -1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2883    0.5364   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0275   -3.3459   -2.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2516   -1.4398    0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9780   -1.0082    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1841    0.3309   -2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883    1.1826   -2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468    0.3012   -0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0333    2.6998   -0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1007    1.6612   -2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806    0.0079   -1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3122    2.2806   -1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539    1.2180   -2.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6761    1.3745   -0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1174   -1.0989    0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2254   -0.4670   -1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446   -1.7216   -1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9662   -2.8541   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0113   -2.9140    0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2022   -3.3968    1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5881   -0.2166    3.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3018    0.9308    2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    2.3183    2.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746    1.4922    2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8209    1.4350   -1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0419    2.7559    0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6164    3.1401   -0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2109    2.6256    2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0340    1.1973    2.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2799    0.7113    2.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2260   -1.5625    1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8282   -2.0340    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0414   -3.8485    0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9029   -2.6466   -1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8222   -0.6114   -2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 18 24  1  0
 24 25  2  0
 24 26  1  0
 12 27  1  0
 27 28  2  0
 27 29  1  0
  8 30  1  0
 30 31  2  0
  4 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 39 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  2  0
 31  5  1  0
 47 32  1  0
 47 35  1  0
 45 37  2  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  6 51  1  0
  7 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 23 65  1  0
 26 66  1  0
 29 67  1  0
 30 68  1  0
 31 69  1  0
 32 70  1  0
 33 71  1  0
 33 72  1  0
 34 73  1  0
 34 74  1  0
 36 75  1  0
 40 76  1  0
 40 77  1  0
 41 78  1  0
 42 79  1  0
 46 80  1  0
M  END


  Mrv1652309122102432D          

 47 50  0  0  0  0            999 V2000
   -2.0682   -2.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7827   -3.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971   -3.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971   -4.5586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2116   -4.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2978   -5.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1048   -5.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5173   -5.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9653   -4.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2202   -3.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6411   -3.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7301   -2.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4481   -3.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5042   -5.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2186   -6.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331   -5.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331   -4.9711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3620   -5.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0765   -6.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7910   -5.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5055   -6.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2199   -5.7961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5055   -7.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620   -4.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0765   -4.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6476   -4.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897   -7.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5042   -7.4461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0752   -7.4461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  4 21  1  0  0  0  0
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 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 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  2  0  0  0  0
 39 41  1  0  0  0  0
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 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 30 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260437

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1=NC2=CC3=C(C=C2C(=O)N1)C(CC3)N(CC#C)C1=CC=C(C=C1)C(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H33N5O10/c1-2-13-37(25-10-5-18-14-24-21(15-20(18)25)30(43)36-26(16-38)33-24)19-6-3-17(4-7-19)29(42)35-23(32(46)47)8-11-27(39)34-22(31(44)45)9-12-28(40)41/h1,3-4,6-7,14-15,22-23,25,38H,5,8-13,16H2,(H,34,39)(H,35,42)(H,40,41)(H,44,45)(H,46,47)(H,33,36,43)

> <INCHI_KEY>
NVHRBQOZEMFKLD-UHFFFAOYSA-N

> <FORMULA>
C32H33N5O10

> <MOLECULAR_WEIGHT>
647.641

> <EXACT_MASS>
647.222742283

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
66.68411048698799

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-carboxy-4-[(4-{[2-(hydroxymethyl)-4-oxo-3H,4H,6H,7H,8H-cyclopenta[g]quinazolin-6-yl](prop-2-yn-1-yl)amino}phenyl)formamido]butanamido}pentanedioic acid

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
-0.002427969576790237

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.6782306043422053

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.147975179542991

> <JCHEM_PKA_STRONGEST_BASIC>
2.4679530755945307

> <JCHEM_POLAR_SURFACE_AREA>
235.02999999999994

> <JCHEM_REFRACTIVITY>
166.7261000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-carboxy-4-[(4-{[2-(hydroxymethyl)-4-oxo-3H,6H,7H,8H-cyclopenta[g]quinazolin-6-yl](prop-2-yn-1-yl)amino}phenyl)formamido]butanamido}pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260437
     RDKit          3D
N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinaz...
 80 83  0  0  0  0  0  0  0  0999 V2000
   -4.7952   -2.6712   -1.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5147   -1.9064   -0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1590   -1.0176    0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8828    0.3399   -0.0373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5553    0.8497   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7448    0.7709   -1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4513    1.2353   -1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1057    1.7982   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138    2.2626   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081    3.4788    0.1805 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955    1.2977   -0.2631 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9434    1.5475   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5235    1.0983   -1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0014    1.2403   -1.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7852    0.3227   -0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2618   -0.7017   -0.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8853   -0.3739    0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070   -1.1938   -0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6191   -2.2038   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7595   -1.6663    0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4952   -2.4641    1.5197 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5329    1.0323    0.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9578    0.1175    1.5609 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9823    1.4202    1.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9562    1.1648   -0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0151    2.3767    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7215    1.8069    1.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7196    0.8986    0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9128    0.4461    1.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7315   -0.3850    0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9180   -0.8511    1.1782 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7057   -1.6607    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9948   -2.1472    1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1341   -1.5834   -1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7225   -1.9018   -2.4290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3081   -0.7505   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0981   -0.2846   -1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2883    0.5364   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0275   -3.3459   -2.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2516   -1.4398    0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9780   -1.0082    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1841    0.3309   -2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883    1.1826   -2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468    0.3012   -0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0333    2.6998   -0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1007    1.6612   -2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806    0.0079   -1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3122    2.2806   -1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539    1.2180   -2.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6761    1.3745   -0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1174   -1.0989    0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2254   -0.4670   -1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446   -1.7216   -1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9662   -2.8541   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0113   -2.9140    0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2022   -3.3968    1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5881   -0.2166    3.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3018    0.9308    2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    2.3183    2.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746    1.4922    2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8209    1.4350   -1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0340    1.1973    2.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2799    0.7113    2.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.8282   -2.0340    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0414   -3.8485    0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9029   -2.6466   -1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8222   -0.6114   -2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
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 46 80  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      -3.861  -5.429   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.194  -6.199   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.528  -6.969   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -6.528  -8.509   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -7.862  -9.279   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.023 -10.811   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.529 -11.131   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.299  -9.797   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.269  -8.653   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.744  -7.188   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.251  -6.868   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.281  -8.013   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.805  -9.477   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0     -13.788  -7.692   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0     -14.263  -6.228   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0     -13.233  -5.083   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0     -11.727  -5.403   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -10.696  -4.259   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -15.770  -5.908   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -16.246  -4.443   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.194  -9.279   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.861  -8.509   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.527  -9.279   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.527 -10.819   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.861 -11.589   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.194 -10.819   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.193 -11.589   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.193 -13.129   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0       0.140 -10.819   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       1.474 -11.589   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.808 -10.819   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.141 -11.589   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.475 -10.819   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.475  -9.279   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0       6.809 -11.589   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       8.142 -10.819   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.476 -11.589   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.810 -10.819   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.144 -11.589   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.477 -10.819   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      12.144 -13.129   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.142  -9.279   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.476  -8.509   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       6.809  -8.509   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.474 -13.129   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.808 -13.899   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.140 -13.899   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   21                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8    5   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   11   18                                                  
CONECT   18   17                                                            
CONECT   19   15   20                                                       
CONECT   20   19                                                            
CONECT   21    4   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   45                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   36   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   30   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

COMPND    HMDB0260437
HETATM    1  C1  UNL     1      -4.795  -2.671  -1.606  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.515  -1.906  -0.696  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.159  -1.018   0.386  1.00  0.00           C  
HETATM    4  N1  UNL     1      -3.883   0.340  -0.037  1.00  0.00           N  
HETATM    5  C4  UNL     1      -2.555   0.850  -0.002  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.745   0.771  -1.142  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.451   1.235  -1.147  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.106   1.798  -0.034  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.514   2.263  -0.031  1.00  0.00           C  
HETATM   10  O1  UNL     1       1.708   3.479   0.180  1.00  0.00           O  
HETATM   11  N2  UNL     1       2.495   1.298  -0.263  1.00  0.00           N  
HETATM   12  C9  UNL     1       3.943   1.547  -0.303  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.523   1.098  -1.573  1.00  0.00           C  
HETATM   14  C11 UNL     1       6.001   1.240  -1.672  1.00  0.00           C  
HETATM   15  C12 UNL     1       6.785   0.323  -0.822  1.00  0.00           C  
HETATM   16  O2  UNL     1       6.262  -0.702  -0.288  1.00  0.00           O  
HETATM   17  N3  UNL     1       8.150   0.567  -0.581  1.00  0.00           N  
HETATM   18  C13 UNL     1       8.885  -0.374   0.290  1.00  0.00           C  
HETATM   19  C14 UNL     1       9.707  -1.194  -0.659  1.00  0.00           C  
HETATM   20  C15 UNL     1      10.619  -2.204  -0.086  1.00  0.00           C  
HETATM   21  C16 UNL     1      11.760  -1.666   0.652  1.00  0.00           C  
HETATM   22  O3  UNL     1      12.133  -0.459   0.537  1.00  0.00           O  
HETATM   23  O4  UNL     1      12.495  -2.464   1.520  1.00  0.00           O  
HETATM   24  C17 UNL     1       9.571   0.275   1.397  1.00  0.00           C  
HETATM   25  O5  UNL     1       9.810   1.494   1.491  1.00  0.00           O  
HETATM   26  O6  UNL     1       9.992  -0.559   2.460  1.00  0.00           O  
HETATM   27  C18 UNL     1       4.533   1.032   0.910  1.00  0.00           C  
HETATM   28  O7  UNL     1       3.958   0.117   1.561  1.00  0.00           O  
HETATM   29  O8  UNL     1       5.742   1.512   1.425  1.00  0.00           O  
HETATM   30  C19 UNL     1      -0.668   1.891   1.102  1.00  0.00           C  
HETATM   31  C20 UNL     1      -1.982   1.420   1.113  1.00  0.00           C  
HETATM   32  C21 UNL     1      -4.956   1.165  -0.509  1.00  0.00           C  
HETATM   33  C22 UNL     1      -5.015   2.377   0.428  1.00  0.00           C  
HETATM   34  C23 UNL     1      -5.721   1.807   1.654  1.00  0.00           C  
HETATM   35  C24 UNL     1      -6.720   0.899   0.995  1.00  0.00           C  
HETATM   36  C25 UNL     1      -7.913   0.446   1.476  1.00  0.00           C  
HETATM   37  C26 UNL     1      -8.731  -0.385   0.724  1.00  0.00           C  
HETATM   38  N4  UNL     1      -9.918  -0.851   1.178  1.00  0.00           N  
HETATM   39  C27 UNL     1     -10.706  -1.661   0.445  1.00  0.00           C  
HETATM   40  C28 UNL     1     -11.995  -2.147   1.023  1.00  0.00           C  
HETATM   41  O9  UNL     1     -11.826  -3.480   1.415  1.00  0.00           O  
HETATM   42  N5  UNL     1     -10.300  -2.017  -0.779  1.00  0.00           N  
HETATM   43  C29 UNL     1      -9.134  -1.583  -1.277  1.00  0.00           C  
HETATM   44  O10 UNL     1      -8.722  -1.902  -2.429  1.00  0.00           O  
HETATM   45  C30 UNL     1      -8.308  -0.751  -0.539  1.00  0.00           C  
HETATM   46  C31 UNL     1      -7.098  -0.285  -1.010  1.00  0.00           C  
HETATM   47  C32 UNL     1      -6.288   0.536  -0.267  1.00  0.00           C  
HETATM   48  H1  UNL     1      -5.028  -3.346  -2.386  1.00  0.00           H  
HETATM   49  H2  UNL     1      -3.252  -1.440   0.916  1.00  0.00           H  
HETATM   50  H3  UNL     1      -4.978  -1.008   1.156  1.00  0.00           H  
HETATM   51  H4  UNL     1      -2.184   0.331  -2.014  1.00  0.00           H  
HETATM   52  H5  UNL     1       0.188   1.183  -2.027  1.00  0.00           H  
HETATM   53  H6  UNL     1       2.247   0.301  -0.432  1.00  0.00           H  
HETATM   54  H7  UNL     1       4.033   2.700  -0.266  1.00  0.00           H  
HETATM   55  H8  UNL     1       4.101   1.661  -2.466  1.00  0.00           H  
HETATM   56  H9  UNL     1       4.281   0.008  -1.710  1.00  0.00           H  
HETATM   57  H10 UNL     1       6.312   2.281  -1.329  1.00  0.00           H  
HETATM   58  H11 UNL     1       6.354   1.218  -2.740  1.00  0.00           H  
HETATM   59  H12 UNL     1       8.676   1.374  -0.982  1.00  0.00           H  
HETATM   60  H13 UNL     1       8.117  -1.099   0.730  1.00  0.00           H  
HETATM   61  H14 UNL     1      10.225  -0.467  -1.329  1.00  0.00           H  
HETATM   62  H15 UNL     1       8.945  -1.722  -1.318  1.00  0.00           H  
HETATM   63  H16 UNL     1      10.966  -2.854  -0.946  1.00  0.00           H  
HETATM   64  H17 UNL     1      10.011  -2.914   0.551  1.00  0.00           H  
HETATM   65  H18 UNL     1      12.202  -3.397   1.756  1.00  0.00           H  
HETATM   66  H19 UNL     1      10.588  -0.217   3.204  1.00  0.00           H  
HETATM   67  H20 UNL     1       6.302   0.931   2.030  1.00  0.00           H  
HETATM   68  H21 UNL     1      -0.295   2.318   2.015  1.00  0.00           H  
HETATM   69  H22 UNL     1      -2.575   1.492   2.029  1.00  0.00           H  
HETATM   70  H23 UNL     1      -4.821   1.435  -1.553  1.00  0.00           H  
HETATM   71  H24 UNL     1      -4.042   2.756   0.697  1.00  0.00           H  
HETATM   72  H25 UNL     1      -5.616   3.140  -0.080  1.00  0.00           H  
HETATM   73  H26 UNL     1      -6.211   2.626   2.173  1.00  0.00           H  
HETATM   74  H27 UNL     1      -5.034   1.197   2.248  1.00  0.00           H  
HETATM   75  H28 UNL     1      -8.280   0.711   2.461  1.00  0.00           H  
HETATM   76  H29 UNL     1     -12.226  -1.562   1.950  1.00  0.00           H  
HETATM   77  H30 UNL     1     -12.828  -2.034   0.305  1.00  0.00           H  
HETATM   78  H31 UNL     1     -11.041  -3.849   0.899  1.00  0.00           H  
HETATM   79  H32 UNL     1     -10.903  -2.647  -1.360  1.00  0.00           H  
HETATM   80  H33 UNL     1      -6.822  -0.611  -2.024  1.00  0.00           H  
CONECT    1    2    2    2   48
CONECT    2    3
CONECT    3    4   49   50
CONECT    4    5   32
CONECT    5    6    6   31
CONECT    6    7   51
CONECT    7    8    8   52
CONECT    8    9   30
CONECT    9   10   10   11
CONECT   11   12   53
CONECT   12   13   27   54
CONECT   13   14   55   56
CONECT   14   15   57   58
CONECT   15   16   16   17
CONECT   17   18   59
CONECT   18   19   24   60
CONECT   19   20   61   62
CONECT   20   21   63   64
CONECT   21   22   22   23
CONECT   23   65
CONECT   24   25   25   26
CONECT   26   66
CONECT   27   28   28   29
CONECT   29   67
CONECT   30   31   31   68
CONECT   31   69
CONECT   32   33   47   70
CONECT   33   34   71   72
CONECT   34   35   73   74
CONECT   35   36   36   47
CONECT   36   37   75
CONECT   37   38   45   45
CONECT   38   39   39
CONECT   39   40   42
CONECT   40   41   76   77
CONECT   41   78
CONECT   42   43   79
CONECT   43   44   44   45
CONECT   45   46
CONECT   46   47   47   80
END

HMDB0260437
     RDKit          3D
N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinaz...
 80 83  0  0  0  0  0  0  0  0999 V2000
   -4.7952   -2.6712   -1.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5147   -1.9064   -0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1590   -1.0176    0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8828    0.3399   -0.0373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5553    0.8497   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7448    0.7709   -1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4513    1.2353   -1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1057    1.7982   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138    2.2626   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081    3.4788    0.1805 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955    1.2977   -0.2631 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9434    1.5475   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5235    1.0983   -1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0014    1.2403   -1.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7852    0.3227   -0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2618   -0.7017   -0.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1498    0.5674   -0.5810 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8853   -0.3739    0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070   -1.1938   -0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6191   -2.2038   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7595   -1.6663    0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328   -0.4591    0.5365 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4952   -2.4641    1.5197 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5711    0.2752    1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8098    1.4943    1.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9923   -0.5589    2.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5329    1.0323    0.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9578    0.1175    1.5609 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7418    1.5120    1.4250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682    1.8906    1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9823    1.4202    1.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9562    1.1648   -0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0151    2.3767    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7215    1.8069    1.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7196    0.8986    0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9128    0.4461    1.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7315   -0.3850    0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9180   -0.8511    1.1782 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7057   -1.6607    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9948   -2.1472    1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8264   -3.4799    1.4146 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3003   -2.0172   -0.7792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1341   -1.5834   -1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7225   -1.9018   -2.4290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3081   -0.7505   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0981   -0.2846   -1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2883    0.5364   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0275   -3.3459   -2.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2516   -1.4398    0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9780   -1.0082    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1841    0.3309   -2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883    1.1826   -2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468    0.3012   -0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0333    2.6998   -0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1007    1.6612   -2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806    0.0079   -1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3122    2.2806   -1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539    1.2180   -2.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6761    1.3745   -0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1174   -1.0989    0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2254   -0.4670   -1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446   -1.7216   -1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9662   -2.8541   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0113   -2.9140    0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2022   -3.3968    1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5881   -0.2166    3.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3018    0.9308    2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    2.3183    2.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746    1.4922    2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8209    1.4350   -1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0419    2.7559    0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6164    3.1401   -0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2109    2.6256    2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0340    1.1973    2.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2799    0.7113    2.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2260   -1.5625    1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8282   -2.0340    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0414   -3.8485    0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9029   -2.6466   -1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8222   -0.6114   -2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 18 24  1  0
 24 25  2  0
 24 26  1  0
 12 27  1  0
 27 28  2  0
 27 29  1  0
  8 30  1  0
 30 31  2  0
  4 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 39 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  2  0
 31  5  1  0
 47 32  1  0
 47 35  1  0
 45 37  2  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  6 51  1  0
  7 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 23 65  1  0
 26 66  1  0
 29 67  1  0
 30 68  1  0
 31 69  1  0
 32 70  1  0
 33 71  1  0
 33 72  1  0
 34 73  1  0
 34 74  1  0
 36 75  1  0
 40 76  1  0
 40 77  1  0
 41 78  1  0
 42 79  1  0
 46 80  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-({4-carboxy-1-hydroxy-4-[(4-{[4-hydroxy-2-(hydroxymethyl)-6H,7H,8H-cyclopenta[g]quinazolin-6-yl](prop-2-yn-1-yl)amino}phenyl)formamido]butylidene}amino)pentanedioate	Generator
N-(4-{[(6S)-2-(hydroxymethyl)-4-oxo-4,6,7,8-tetrahydro-1H-cyclopenta[g]quinazolin-6-yl](prop-2-yn-1-yl)amino}benzoyl)-L-g-glutamyl-D-glutamate	Generator
N-(4-{[(6S)-2-(hydroxymethyl)-4-oxo-4,6,7,8-tetrahydro-1H-cyclopenta[g]quinazolin-6-yl](prop-2-yn-1-yl)amino}benzoyl)-L-g-glutamyl-D-glutamic acid	Generator
N-(4-{[(6S)-2-(hydroxymethyl)-4-oxo-4,6,7,8-tetrahydro-1H-cyclopenta[g]quinazolin-6-yl](prop-2-yn-1-yl)amino}benzoyl)-L-gamma-glutamyl-D-glutamate	Generator
N-(4-{[(6S)-2-(hydroxymethyl)-4-oxo-4,6,7,8-tetrahydro-1H-cyclopenta[g]quinazolin-6-yl](prop-2-yn-1-yl)amino}benzoyl)-L-γ-glutamyl-D-glutamate	Generator
N-(4-{[(6S)-2-(hydroxymethyl)-4-oxo-4,6,7,8-tetrahydro-1H-cyclopenta[g]quinazolin-6-yl](prop-2-yn-1-yl)amino}benzoyl)-L-γ-glutamyl-D-glutamic acid	Generator

Chemical Formula

C₃₂H₃₃N₅O₁₀

Average Molecular Weight

647.641

Monoisotopic Molecular Weight

647.222742283

IUPAC Name

2-{4-carboxy-4-[(4-{[2-(hydroxymethyl)-4-oxo-3H,4H,6H,7H,8H-cyclopenta[g]quinazolin-6-yl](prop-2-yn-1-yl)amino}phenyl)formamido]butanamido}pentanedioic acid

Traditional Name

2-{4-carboxy-4-[(4-{[2-(hydroxymethyl)-4-oxo-3H,6H,7H,8H-cyclopenta[g]quinazolin-6-yl](prop-2-yn-1-yl)amino}phenyl)formamido]butanamido}pentanedioic acid

CAS Registry Number

Not Available

SMILES

OCC1=NC2=CC3=C(C=C2C(=O)N1)C(CC3)N(CC#C)C1=CC=C(C=C1)C(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C32H33N5O10/c1-2-13-37(25-10-5-18-14-24-21(15-20(18)25)30(43)36-26(16-38)33-24)19-6-3-17(4-7-19)29(42)35-23(32(46)47)8-11-27(39)34-22(31(44)45)9-12-28(40)41/h1,3-4,6-7,14-15,22-23,25,38H,5,8-13,16H2,(H,34,39)(H,35,42)(H,40,41)(H,44,45)(H,46,47)(H,33,36,43)

InChI Key

NVHRBQOZEMFKLD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamic acid and derivatives

Alternative Parents

Substituents

Glutamic acid or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Hippuric acid
Hippuric acid or derivatives
Diazanaphthalene
Aminobenzamide
Aminobenzoic acid or derivatives
Quinazoline
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Indane
Benzamide
Benzoyl
Aniline or substituted anilines
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Hydroxypyrimidine
Aralkylamine
Pyrimidine
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Amino acid
Carboxamide group
Tertiary amine
Secondary carboxylic acid amide
Acetylide
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Amine
Aromatic alcohol
Organic nitrogen compound
Carbonyl group
Alcohol
Primary alcohol
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.64	ALOGPS
logP	-0.0024	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.15	ChemAxon
pKa (Strongest Basic)	2.47	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	235.03 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	166.73 m³·mol⁻¹	ChemAxon
Polarizability	66.68 Å³	ChemAxon
Number of Rings	4	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
AllCCS	[M+H]+	236.452	32859911
AllCCS	[M+H-H2O]+	235.952	32859911
AllCCS	[M+Na]+	236.984	32859911
AllCCS	[M+NH4]+	236.872	32859911
AllCCS	[M-H]-	224.79	32859911
AllCCS	[M+Na-2H]-	227.525	32859911
AllCCS	[M+HCOO]-	230.642	32859911
DeepCCS	[M+H]+	232.372	30932474
DeepCCS	[M-H]-	230.351	30932474
DeepCCS	[M-2H]-	263.591	30932474
DeepCCS	[M+Na]+	238.112	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid	OCC1=NC2=CC3=C(C=C2C(=O)N1)C(CC3)N(CC#C)C1=CC=C(C=C1)C(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O	6598.2	Standard polar	33892256
N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid	OCC1=NC2=CC3=C(C=C2C(=O)N1)C(CC3)N(CC#C)C1=CC=C(C=C1)C(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O	3535.1	Standard non polar	33892256
N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid	OCC1=NC2=CC3=C(C=C2C(=O)N1)C(CC3)N(CC#C)C1=CC=C(C=C1)C(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O	6122.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid GC-MS (TMS_2_18) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	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

137081453

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 N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid (HMDB0260437)

MOL for HMDB0260437 (N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid)

3D MOL for HMDB0260437 (N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid)

3D SDF for HMDB0260437 (N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid)

3D-SDF for HMDB0260437 (N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid)

PDB for HMDB0260437 (N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid)

3D PDB for HMDB0260437 (N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid)

SMILES for HMDB0260437 (N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid)

INCHI for HMDB0260437 (N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid)

Structure for HMDB0260437 (N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid)

3D Structure for HMDB0260437 (N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

NMR Spectra