Hmdb loader

Showing metabocard for 2-(1-Hexyloxyethyl)-2-devinyl pyropheophorbide-a (HMDB0250029)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:00:05 UTC
Update Date2021-09-26 23:01:13 UTC
HMDB IDHMDB0250029
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-(1-Hexyloxyethyl)-2-devinyl pyropheophorbide-a
Description2-(1-Hexyloxyethyl)-2-devinyl pyropheophorbide-a belongs to the class of organic compounds known as tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next. Based on a literature review a significant number of articles have been published on 2-(1-Hexyloxyethyl)-2-devinyl pyropheophorbide-a. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(1-hexyloxyethyl)-2-devinyl pyropheophorbide-a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(1-Hexyloxyethyl)-2-devinyl pyropheophorbide-a 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0250029 (2-(1-Hexyloxyethyl)-2-devinyl pyropheophorbide-a)

  Mrv1652309112109002D          

 47 52  0  0  0  0            999 V2000
   -4.6023    4.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8879    3.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1734    4.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589    3.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444    4.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300    3.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155    4.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990    3.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990    3.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134    4.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8671    4.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    4.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0066    5.3946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    5.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5005    6.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3608    6.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753    7.2617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038    8.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    8.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298    8.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    9.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646    8.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6895    8.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9547    8.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2937    7.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5882    6.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    6.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    5.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0452    5.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2322    4.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8737    6.3260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    4.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0082    6.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2632    7.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0702    7.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3251    8.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6222    6.7010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    8.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950    8.1263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1657    9.6095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801   10.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0833    8.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2523    7.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592    7.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292    8.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1542    8.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386    3.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 12  1  4  0  0  0
 29 31  1  0  0  0  0
 26 31  1  0  0  0  0
 28 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 25 38  1  0  0  0  0
 22 38  1  0  0  0  0
 38 39  2  0  0  0  0
 20 39  1  0  0  0  0
 23 40  1  0  0  0  0
 21 41  1  0  0  0  0
 18 42  1  0  0  0  0
 42 43  2  0  0  0  0
 16 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 11 47  1  0  0  0  0
M  END
Download

3D MOL for HMDB0250029 (2-(1-Hexyloxyethyl)-2-devinyl pyropheophorbide-a)

HMDB0250029
     RDKit          3D
2-(1-Hexyloxyethyl)-2-devinyl pyropheophorbide-a
 95100  0  0  0  0  0  0  0  0999 V2000
    7.0677    1.2038    3.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0425    1.1514    2.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542    1.3609    1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5656    1.3173   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0157   -0.0003   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9034    0.0271   -2.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6506    0.2301   -2.5616 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679   -0.6382   -2.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2258   -1.5606   -3.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748   -0.0991   -1.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867    1.1206   -1.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327    2.2398   -2.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485    1.1569   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541   -0.0306   -0.3004 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5580   -0.9129   -0.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6178   -2.1968   -0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342   -3.1336   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6620   -2.6829   -0.2669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193   -3.7948   -0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8122   -3.6006   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5318   -2.4137    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6529   -2.4292    1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4446   -3.5372    1.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9959   -1.0192    1.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7775   -0.1158    1.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8998   -0.4881    2.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3722    1.2717    1.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1284    1.0841    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3332    1.9817    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5069    1.8112   -1.0501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521    2.5650   -0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033    2.3089   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9903    3.9285   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2946    4.6805   -1.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725    3.4131    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4109    4.2218    0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1197    5.6372    0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3034    6.4907    0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2228    7.6977    1.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4990    5.9694    0.3891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533   -0.2999    0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1332   -1.0803    0.0669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6869   -5.0464   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054   -6.3620    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -7.5056    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5285   -4.6216   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7667   -5.4330   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2450    1.8642    3.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0090    1.6490    3.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9860    0.1850    3.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6635    2.0025    1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4549    0.1756    1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9351    0.6110    1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3197    2.3749    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133    1.5320   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1949    2.1565   -0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1041   -0.0922   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189   -0.8008   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4423   -0.8257   -2.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5173    0.9242   -2.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331   -1.3887   -1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -2.0478   -3.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187   -1.0136   -4.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781   -2.3539   -2.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2502    2.8957   -1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1337    1.8430   -3.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7709    2.8440   -2.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6282   -2.5795   -0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349   -4.4305   -0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3638   -3.7631    1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7248   -3.3968    2.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8293   -4.4650    1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6703   -0.9568    2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1346    1.7895    2.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1607    1.7803    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891    1.3609   -2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593    3.1385   -0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476    4.5174    0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3533    4.7798   -1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8586    4.0946   -2.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7514    5.6494   -1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951    3.4395    1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9070    4.2340   -0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1621    3.8068    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3002    6.0654    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376    5.5661    2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8628    6.2113   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -6.5100   -0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9806   -6.4062    0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0833   -7.5725    1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074   -7.5092   -0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9617   -8.4595   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0017   -5.9064   -1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500   -4.7199    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8327   -6.1597    0.6780 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 28 41  1  0
 41 42  2  0
 19 43  1  0
 43 44  1  0
 44 45  1  0
 43 46  2  0
 46 47  1  0
 15 10  1  0
 46 17  1  0
 32 13  1  0
 42 21  1  0
 41 24  1  0
 35 29  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  0
  6 60  1  0
  8 61  1  0
  9 62  1  0
  9 63  1  0
  9 64  1  0
 12 65  1  0
 12 66  1  0
 12 67  1  0
 16 68  1  0
 20 69  1  0
 23 70  1  0
 23 71  1  0
 23 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 30 76  1  0
 32 77  1  0
 33 78  1  0
 34 79  1  0
 34 80  1  0
 34 81  1  0
 35 82  1  0
 36 83  1  0
 36 84  1  0
 37 85  1  0
 37 86  1  0
 40 87  1  0
 44 88  1  0
 44 89  1  0
 45 90  1  0
 45 91  1  0
 45 92  1  0
 47 93  1  0
 47 94  1  0
 47 95  1  0
M  END
Download

3D SDF for HMDB0250029 (2-(1-Hexyloxyethyl)-2-devinyl pyropheophorbide-a)

  Mrv1652309112109002D          

 47 52  0  0  0  0            999 V2000
   -4.6023    4.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8879    3.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1734    4.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589    3.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444    4.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300    3.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155    4.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990    3.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990    3.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134    4.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8671    4.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    4.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0066    5.3946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    5.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5005    6.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3608    6.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753    7.2617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038    8.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    8.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298    8.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    9.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646    8.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6895    8.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9547    8.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2937    7.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5882    6.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    6.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    5.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0452    5.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2322    4.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8737    6.3260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    4.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0082    6.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2632    7.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0702    7.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3251    8.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6222    6.7010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    8.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950    8.1263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1657    9.6095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801   10.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0833    8.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2523    7.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592    7.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292    8.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1542    8.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386    3.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 12  1  4  0  0  0
 29 31  1  0  0  0  0
 26 31  1  0  0  0  0
 28 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 25 38  1  0  0  0  0
 22 38  1  0  0  0  0
 38 39  2  0  0  0  0
 20 39  1  0  0  0  0
 23 40  1  0  0  0  0
 21 41  1  0  0  0  0
 18 42  1  0  0  0  0
 42 43  2  0  0  0  0
 16 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 11 47  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250029

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCOC(C)C1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)C\C(=C5\NC(=C2)C(C)C5CCC(O)=O)C4=N3)C(CC)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C39H48N4O4/c1-8-10-11-12-15-47-24(7)36-22(5)30-17-29-21(4)26(13-14-35(45)46)38(42-29)27-16-34(44)37-23(6)31(43-39(27)37)18-32-25(9-2)20(3)28(40-32)19-33(36)41-30/h17-19,21,24,26,42,44H,8-16H2,1-7H3,(H,45,46)/b29-17?,32-18?,33-19?,38-27-

> <INCHI_KEY>
PUUBADHCONCMPA-GHKKHIJRSA-N

> <FORMULA>
C39H48N4O4

> <MOLECULAR_WEIGHT>
636.837

> <EXACT_MASS>
636.367556042

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
77.06511210780293

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{11-ethyl-16-[1-(hexyloxy)ethyl]-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl}propanoic acid

> <ALOGPS_LOGP>
6.36

> <JCHEM_LOGP>
1.732061778946893

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.94403074116571

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.8199197099164044

> <JCHEM_PKA_STRONGEST_BASIC>
12.473258504309838

> <JCHEM_POLAR_SURFACE_AREA>
115.87

> <JCHEM_REFRACTIVITY>
195.70540000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{11-ethyl-16-[1-(hexyloxy)ethyl]-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0250029 (2-(1-Hexyloxyethyl)-2-devinyl pyropheophorbide-a)

HMDB0250029
     RDKit          3D
2-(1-Hexyloxyethyl)-2-devinyl pyropheophorbide-a
 95100  0  0  0  0  0  0  0  0999 V2000
    7.0677    1.2038    3.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0425    1.1514    2.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542    1.3609    1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5656    1.3173   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0157   -0.0003   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9034    0.0271   -2.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6506    0.2301   -2.5616 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679   -0.6382   -2.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2258   -1.5606   -3.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748   -0.0991   -1.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867    1.1206   -1.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327    2.2398   -2.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485    1.1569   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541   -0.0306   -0.3004 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5580   -0.9129   -0.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6178   -2.1968   -0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342   -3.1336   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6620   -2.6829   -0.2669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193   -3.7948   -0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8122   -3.6006   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5318   -2.4137    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6529   -2.4292    1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4446   -3.5372    1.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9959   -1.0192    1.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7775   -0.1158    1.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8998   -0.4881    2.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3722    1.2717    1.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1284    1.0841    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3332    1.9817    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5069    1.8112   -1.0501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521    2.5650   -0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033    2.3089   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9903    3.9285   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2946    4.6805   -1.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725    3.4131    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4109    4.2218    0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1197    5.6372    0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3034    6.4907    0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2228    7.6977    1.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4990    5.9694    0.3891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533   -0.2999    0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1332   -1.0803    0.0669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6869   -5.0464   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054   -6.3620    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -7.5056    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5285   -4.6216   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7667   -5.4330   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2450    1.8642    3.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0090    1.6490    3.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9860    0.1850    3.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6635    2.0025    1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4549    0.1756    1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9351    0.6110    1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3197    2.3749    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133    1.5320   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1949    2.1565   -0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1041   -0.0922   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189   -0.8008   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4423   -0.8257   -2.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5173    0.9242   -2.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331   -1.3887   -1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -2.0478   -3.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187   -1.0136   -4.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781   -2.3539   -2.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2502    2.8957   -1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1337    1.8430   -3.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7709    2.8440   -2.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6282   -2.5795   -0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349   -4.4305   -0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3638   -3.7631    1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7248   -3.3968    2.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8293   -4.4650    1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6703   -0.9568    2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1346    1.7895    2.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1607    1.7803    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891    1.3609   -2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593    3.1385   -0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476    4.5174    0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3533    4.7798   -1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8586    4.0946   -2.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7514    5.6494   -1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951    3.4395    1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9070    4.2340   -0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1621    3.8068    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3002    6.0654    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376    5.5661    2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8628    6.2113   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -6.5100   -0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9806   -6.4062    0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0833   -7.5725    1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074   -7.5092   -0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9617   -8.4595   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0017   -5.9064   -1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500   -4.7199    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8327   -6.1597    0.6780 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 28 41  1  0
 41 42  2  0
 19 43  1  0
 43 44  1  0
 44 45  1  0
 43 46  2  0
 46 47  1  0
 15 10  1  0
 46 17  1  0
 32 13  1  0
 42 21  1  0
 41 24  1  0
 35 29  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  0
  6 60  1  0
  8 61  1  0
  9 62  1  0
  9 63  1  0
  9 64  1  0
 12 65  1  0
 12 66  1  0
 12 67  1  0
 16 68  1  0
 20 69  1  0
 23 70  1  0
 23 71  1  0
 23 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 30 76  1  0
 32 77  1  0
 33 78  1  0
 34 79  1  0
 34 80  1  0
 34 81  1  0
 35 82  1  0
 36 83  1  0
 36 84  1  0
 37 85  1  0
 37 86  1  0
 40 87  1  0
 44 88  1  0
 44 89  1  0
 45 90  1  0
 45 91  1  0
 45 92  1  0
 47 93  1  0
 47 94  1  0
 47 95  1  0
M  END
Download

PDB for HMDB0250029 (2-(1-Hexyloxyethyl)-2-devinyl pyropheophorbide-a)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -8.591   8.218   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.257   7.448   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.924   8.218   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.590   7.448   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.256   8.218   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.923   7.448   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.589   8.218   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.745   7.448   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.745   5.908   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.078   8.218   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.485   7.592   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.516   8.736   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       3.746  10.070   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.239   9.750   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.934  11.267   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.674  12.785   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       2.007  13.555   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       1.687  15.061   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.205  16.367   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.722  16.627   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.956  17.549   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.214  16.660   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.754  16.680   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.249  15.222   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.015  14.300   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.565  12.578   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.709  11.548   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.083  10.141   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.551  10.302   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.033   8.997   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       7.231  11.808   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       9.853   8.807   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.215  11.868   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.691  13.333   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.198  13.653   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      13.674  15.118   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      14.228  12.509   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.757  15.189   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       5.217  15.169   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0       9.643  17.938   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.936  19.089   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.155  15.222   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.471  13.816   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.977  13.495   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.615  16.556   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.155  16.556   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.805   6.085   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   14                                                  
CONECT   11   10   12   47                                                  
CONECT   12   11   13   30                                                  
CONECT   13   12   14                                                       
CONECT   14   13   10   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   43                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   42                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   39                                                  
CONECT   21   20   22   41                                                  
CONECT   22   21   23   38                                                  
CONECT   23   22   24   40                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   38                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28   33                                                  
CONECT   28   27   29   32                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   12                                                       
CONECT   31   29   26                                                       
CONECT   32   28                                                            
CONECT   33   27   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   25   22   39                                                  
CONECT   39   38   20                                                       
CONECT   40   23                                                            
CONECT   41   21                                                            
CONECT   42   18   43   45                                                  
CONECT   43   42   16   44                                                  
CONECT   44   43                                                            
CONECT   45   42   46                                                       
CONECT   46   45                                                            
CONECT   47   11                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END
Download

3D PDB for HMDB0250029 (2-(1-Hexyloxyethyl)-2-devinyl pyropheophorbide-a)

COMPND    HMDB0250029
HETATM    1  C1  UNL     1       7.068   1.204   3.536  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.043   1.151   2.018  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.654   1.361   1.489  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.566   1.317  -0.011  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.016  -0.000  -0.592  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.903   0.027  -2.089  1.00  0.00           C  
HETATM    7  O1  UNL     1       4.651   0.230  -2.562  1.00  0.00           O  
HETATM    8  C7  UNL     1       3.668  -0.638  -2.253  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.226  -1.561  -3.387  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.475  -0.099  -1.567  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.987   1.121  -1.572  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.633   2.240  -2.334  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.749   1.157  -0.751  1.00  0.00           C  
HETATM   14  N1  UNL     1       0.554  -0.031  -0.300  1.00  0.00           N  
HETATM   15  C13 UNL     1       1.558  -0.913  -0.731  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.618  -2.197  -0.388  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.534  -3.134  -0.270  1.00  0.00           C  
HETATM   18  N2  UNL     1      -0.662  -2.683  -0.267  1.00  0.00           N  
HETATM   19  C16 UNL     1      -1.519  -3.795  -0.148  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.812  -3.601  -0.122  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.532  -2.414   0.357  1.00  0.00           C  
HETATM   22  C19 UNL     1      -4.653  -2.429   1.104  1.00  0.00           C  
HETATM   23  C20 UNL     1      -5.445  -3.537   1.647  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.996  -1.019   1.305  1.00  0.00           C  
HETATM   25  C22 UNL     1      -5.778  -0.116   1.816  1.00  0.00           C  
HETATM   26  O2  UNL     1      -6.900  -0.488   2.587  1.00  0.00           O  
HETATM   27  C23 UNL     1      -5.372   1.272   1.505  1.00  0.00           C  
HETATM   28  C24 UNL     1      -4.128   1.084   0.665  1.00  0.00           C  
HETATM   29  C25 UNL     1      -3.333   1.982   0.083  1.00  0.00           C  
HETATM   30  N3  UNL     1      -2.507   1.811  -1.050  1.00  0.00           N  
HETATM   31  C26 UNL     1      -1.352   2.565  -0.569  1.00  0.00           C  
HETATM   32  C27 UNL     1      -0.103   2.309  -0.461  1.00  0.00           C  
HETATM   33  C28 UNL     1      -1.990   3.928  -0.169  1.00  0.00           C  
HETATM   34  C29 UNL     1      -2.295   4.681  -1.433  1.00  0.00           C  
HETATM   35  C30 UNL     1      -3.172   3.413   0.575  1.00  0.00           C  
HETATM   36  C31 UNL     1      -4.411   4.222   0.442  1.00  0.00           C  
HETATM   37  C32 UNL     1      -4.120   5.637   0.943  1.00  0.00           C  
HETATM   38  C33 UNL     1      -5.303   6.491   0.841  1.00  0.00           C  
HETATM   39  O3  UNL     1      -5.223   7.698   1.169  1.00  0.00           O  
HETATM   40  O4  UNL     1      -6.499   5.969   0.389  1.00  0.00           O  
HETATM   41  C34 UNL     1      -3.953  -0.300   0.596  1.00  0.00           C  
HETATM   42  N4  UNL     1      -3.133  -1.080   0.067  1.00  0.00           N  
HETATM   43  C35 UNL     1      -0.687  -5.046  -0.074  1.00  0.00           C  
HETATM   44  C36 UNL     1      -1.305  -6.362   0.056  1.00  0.00           C  
HETATM   45  C37 UNL     1      -0.380  -7.506   0.138  1.00  0.00           C  
HETATM   46  C38 UNL     1       0.528  -4.622  -0.149  1.00  0.00           C  
HETATM   47  C39 UNL     1       1.767  -5.433  -0.124  1.00  0.00           C  
HETATM   48  H1  UNL     1       6.245   1.864   3.908  1.00  0.00           H  
HETATM   49  H2  UNL     1       8.009   1.649   3.910  1.00  0.00           H  
HETATM   50  H3  UNL     1       6.986   0.185   3.939  1.00  0.00           H  
HETATM   51  H4  UNL     1       7.663   2.003   1.666  1.00  0.00           H  
HETATM   52  H5  UNL     1       7.455   0.176   1.687  1.00  0.00           H  
HETATM   53  H6  UNL     1       4.935   0.611   1.875  1.00  0.00           H  
HETATM   54  H7  UNL     1       5.320   2.375   1.798  1.00  0.00           H  
HETATM   55  H8  UNL     1       4.513   1.532  -0.277  1.00  0.00           H  
HETATM   56  H9  UNL     1       6.195   2.156  -0.403  1.00  0.00           H  
HETATM   57  H10 UNL     1       7.104  -0.092  -0.298  1.00  0.00           H  
HETATM   58  H11 UNL     1       5.419  -0.801  -0.102  1.00  0.00           H  
HETATM   59  H12 UNL     1       6.442  -0.826  -2.562  1.00  0.00           H  
HETATM   60  H13 UNL     1       6.517   0.924  -2.414  1.00  0.00           H  
HETATM   61  H14 UNL     1       4.133  -1.389  -1.524  1.00  0.00           H  
HETATM   62  H15 UNL     1       4.131  -2.048  -3.784  1.00  0.00           H  
HETATM   63  H16 UNL     1       2.619  -1.014  -4.134  1.00  0.00           H  
HETATM   64  H17 UNL     1       2.578  -2.354  -2.968  1.00  0.00           H  
HETATM   65  H18 UNL     1       3.250   2.896  -1.723  1.00  0.00           H  
HETATM   66  H19 UNL     1       3.134   1.843  -3.243  1.00  0.00           H  
HETATM   67  H20 UNL     1       1.771   2.844  -2.754  1.00  0.00           H  
HETATM   68  H21 UNL     1       2.628  -2.580  -0.169  1.00  0.00           H  
HETATM   69  H22 UNL     1      -3.435  -4.430  -0.507  1.00  0.00           H  
HETATM   70  H23 UNL     1      -6.364  -3.763   1.031  1.00  0.00           H  
HETATM   71  H24 UNL     1      -5.725  -3.397   2.697  1.00  0.00           H  
HETATM   72  H25 UNL     1      -4.829  -4.465   1.587  1.00  0.00           H  
HETATM   73  H26 UNL     1      -7.670  -0.957   2.090  1.00  0.00           H  
HETATM   74  H27 UNL     1      -5.135   1.790   2.443  1.00  0.00           H  
HETATM   75  H28 UNL     1      -6.161   1.780   0.892  1.00  0.00           H  
HETATM   76  H29 UNL     1      -2.589   1.361  -2.018  1.00  0.00           H  
HETATM   77  H30 UNL     1       0.559   3.139  -0.053  1.00  0.00           H  
HETATM   78  H31 UNL     1      -1.348   4.517   0.461  1.00  0.00           H  
HETATM   79  H32 UNL     1      -3.353   4.780  -1.675  1.00  0.00           H  
HETATM   80  H33 UNL     1      -1.859   4.095  -2.295  1.00  0.00           H  
HETATM   81  H34 UNL     1      -1.751   5.649  -1.415  1.00  0.00           H  
HETATM   82  H35 UNL     1      -2.895   3.440   1.660  1.00  0.00           H  
HETATM   83  H36 UNL     1      -4.907   4.234  -0.520  1.00  0.00           H  
HETATM   84  H37 UNL     1      -5.162   3.807   1.174  1.00  0.00           H  
HETATM   85  H38 UNL     1      -3.300   6.065   0.343  1.00  0.00           H  
HETATM   86  H39 UNL     1      -3.838   5.566   2.028  1.00  0.00           H  
HETATM   87  H40 UNL     1      -6.863   6.211  -0.542  1.00  0.00           H  
HETATM   88  H41 UNL     1      -2.088  -6.510  -0.770  1.00  0.00           H  
HETATM   89  H42 UNL     1      -1.981  -6.406   0.982  1.00  0.00           H  
HETATM   90  H43 UNL     1       0.083  -7.573   1.144  1.00  0.00           H  
HETATM   91  H44 UNL     1       0.407  -7.509  -0.627  1.00  0.00           H  
HETATM   92  H45 UNL     1      -0.962  -8.459  -0.053  1.00  0.00           H  
HETATM   93  H46 UNL     1       2.002  -5.906  -1.116  1.00  0.00           H  
HETATM   94  H47 UNL     1       2.650  -4.720   0.002  1.00  0.00           H  
HETATM   95  H48 UNL     1       1.833  -6.160   0.678  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3   51   52
CONECT    3    4   53   54
CONECT    4    5   55   56
CONECT    5    6   57   58
CONECT    6    7   59   60
CONECT    7    8
CONECT    8    9   10   61
CONECT    9   62   63   64
CONECT   10   11   11   15
CONECT   11   12   13
CONECT   12   65   66   67
CONECT   13   14   14   32
CONECT   14   15
CONECT   15   16   16
CONECT   16   17   68
CONECT   17   18   18   46
CONECT   18   19
CONECT   19   20   20   43
CONECT   20   21   69
CONECT   21   22   22   42
CONECT   22   23   24
CONECT   23   70   71   72
CONECT   24   25   25   41
CONECT   25   26   27
CONECT   26   73
CONECT   27   28   74   75
CONECT   28   29   29   41
CONECT   29   30   35
CONECT   30   31   76
CONECT   31   32   32   33
CONECT   32   77
CONECT   33   34   35   78
CONECT   34   79   80   81
CONECT   35   36   82
CONECT   36   37   83   84
CONECT   37   38   85   86
CONECT   38   39   39   40
CONECT   40   87
CONECT   41   42   42
CONECT   43   44   46   46
CONECT   44   45   88   89
CONECT   45   90   91   92
CONECT   46   47
CONECT   47   93   94   95
END
Download

SMILES for HMDB0250029 (2-(1-Hexyloxyethyl)-2-devinyl pyropheophorbide-a)

CCCCCCOC(C)C1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)C\C(=C5\NC(=C2)C(C)C5CCC(O)=O)C4=N3)C(CC)=C1C
Download

INCHI for HMDB0250029 (2-(1-Hexyloxyethyl)-2-devinyl pyropheophorbide-a)

InChI=1S/C39H48N4O4/c1-8-10-11-12-15-47-24(7)36-22(5)30-17-29-21(4)26(13-14-35(45)46)38(42-29)27-16-34(44)37-23(6)31(43-39(27)37)18-32-25(9-2)20(3)28(40-32)19-33(36)41-30/h17-19,21,24,26,42,44H,8-16H2,1-7H3,(H,45,46)/b29-17?,32-18?,33-19?,38-27-
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
3-{11-ethyl-16-[1-(hexyloxy)ethyl]-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1,.1,.1,.0,]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl}propanoateHMDB
Chemical FormulaC39H48N4O4
Average Molecular Weight636.837
Monoisotopic Molecular Weight636.367556042
IUPAC Name3-{11-ethyl-16-[1-(hexyloxy)ethyl]-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl}propanoic acid
Traditional Name3-{11-ethyl-16-[1-(hexyloxy)ethyl]-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl}propanoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCOC(C)C1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)C\C(=C5\NC(=C2)C(C)C5CCC(O)=O)C4=N3)C(CC)=C1C
InChI Identifier
InChI=1S/C39H48N4O4/c1-8-10-11-12-15-47-24(7)36-22(5)30-17-29-21(4)26(13-14-35(45)46)38(42-29)27-16-34(44)37-23(6)31(43-39(27)37)18-32-25(9-2)20(3)28(40-32)19-33(36)41-30/h17-19,21,24,26,42,44H,8-16H2,1-7H3,(H,45,46)/b29-17?,32-18?,33-19?,38-27-
InChI KeyPUUBADHCONCMPA-GHKKHIJRSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrapyrroles and derivatives
Sub ClassNot Available
Direct ParentTetrapyrroles and derivatives
Alternative Parents
Substituents
  • Tetrapyrrole skeleton
  • Delta amino acid or derivatives
  • Pyrrolidine
  • Amino acid
  • Ketimine
  • Amino acid or derivatives
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Secondary amine
  • Monocarboxylic acid or derivatives
  • Ether
  • Enol
  • Enamine
  • Secondary aliphatic amine
  • Dialkyl ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • Carbonyl group
  • Amine
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-(1-Hexyloxyethyl)-2-devinyl pyropheophorbide-a
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]