Hmdb loader

Showing metabocard for Neocasomorphin (1-5) (HMDB0060144)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-09 20:58:11 UTC
Update Date2022-03-07 03:17:39 UTC
HMDB IDHMDB0060144
Secondary Accession Numbers
  • HMDB60144
Metabolite Identification
Common NameNeocasomorphin (1-5)
DescriptionNeocasomorphin (1-5) belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Neocasomorphin (1-5) is a very strong basic compound (based on its pKa).
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060144 (Neocasomorphin (1-5))


  Mrv0541 05091313582D          

 43 45  0  0  0  0            999 V2000
   -6.1598    4.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4453    5.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6942    5.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1433   -0.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    5.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3183   -0.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2501    1.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916    2.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0347    1.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763    2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1598    2.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8743    2.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2817    5.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3983    0.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7061    2.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4453    4.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0785    2.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6478    1.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776    3.4904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4453    2.4128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5874    4.8878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0634    0.6904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5887    2.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308    4.4753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3019    4.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308    3.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6622    3.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308    2.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2788    0.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645    4.0424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4453    3.2378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0164    4.8878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338    4.5523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308    1.1753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    1.6637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5887    1.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3032    2.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3019    3.6503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0164    3.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753    3.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0164    2.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657    0.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1073    1.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 12 11  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 17 15  1  0  0  0  0
 18  9  2  0  0  0  0
 18 10  1  0  0  0  0
 19 15  1  0  0  0  0
 20 11  1  0  0  0  0
 21  5  1  0  0  0  0
 22  6  1  0  0  0  0
 23 12  1  0  0  0  0
 24 16  1  0  0  0  0
 21 25  1  1  0  0  0
 26 24  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 22 29  1  1  0  0  0
 19 30  1  6  0  0  0
 20 31  1  1  0  0  0
 31 26  2  0  0  0  0
 24 32  1  6  0  0  0
 32 25  2  0  0  0  0
 33 13  1  0  0  0  0
 33 21  1  0  0  0  0
 33 27  1  0  0  0  0
 34 14  1  0  0  0  0
 34 22  1  0  0  0  0
 34 28  1  0  0  0  0
 35 18  1  0  0  0  0
 36 23  2  0  0  0  0
 37 23  1  0  0  0  0
 25 38  1  4  0  0  0
 26 39  1  4  0  0  0
 40 27  2  0  0  0  0
 41 28  2  0  0  0  0
 42 29  2  0  0  0  0
 43 29  1  0  0  0  0
M  END
Download

3D MOL for HMDB0060144 (Neocasomorphin (1-5))

HMDB0060144
     RDKit          3D
Neocasomorphin (1-5)
 84 86  0  0  0  0  0  0  0  0999 V2000
   -0.6426    1.3026   -3.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    0.0966   -2.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1304   -1.1218   -3.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377   -0.2448   -1.4850 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4146   -1.4069   -1.1284 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0747   -1.6340   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7242   -2.8816    0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466   -0.7397    1.0825 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7111   -1.4667    2.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -1.4458    3.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911   -0.3168    2.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6887   -0.5727    1.3923 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965   -0.6640    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678   -0.9144   -0.7925 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -0.5010    0.6574 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5268   -0.2762    2.0198 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    0.5208   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1872    0.7175   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1131   -0.1112   -0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4619    0.0764   -0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9295    1.0940    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3007    1.2465    0.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0444    1.9321    0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6992    1.7184    0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743   -0.6140   -1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535   -1.6997   -2.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6582    0.0332   -0.7952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693   -0.3631   -0.8170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8451    0.5586   -1.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8207    1.9953   -1.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4995    2.6262   -1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694    2.6195   -0.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0184    3.2670   -2.4210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5800   -0.4119    0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9125    0.2438    1.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7166   -1.1047    1.0230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5870   -1.9290    0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9270   -1.6725    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4715   -1.9343    2.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1882   -1.0925    2.3934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6331    0.2740    2.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0708    0.4864    3.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5967    1.3705    1.9547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    1.6567   -4.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735    1.1238   -3.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5386    2.1104   -2.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1597    0.3055   -2.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456   -1.1965   -4.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055   -1.1364   -4.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0258   -2.0198   -3.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455    0.6412   -0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087   -3.6826   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392    0.2179    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3921   -2.5125    2.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956   -0.9657    2.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221   -1.1852    4.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702   -2.3816    3.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2485    0.6713    3.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275   -0.4329    3.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6588   -1.4682    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    0.3291    2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7237   -1.1903    2.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5861    0.2208   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2265    1.5134   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7135   -0.9027   -1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1725   -0.5860   -1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8586    1.8317   -0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4141    2.7434    1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9911    2.3928    1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9282   -1.7419   -2.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076   -1.3760   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8733    0.2366   -1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4009    0.4053   -2.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2710    2.1288   -0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5296    2.5307   -2.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4563    4.1215   -2.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6815   -1.6859   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3979   -3.0217    0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1937   -0.6103    0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7003   -2.3692    0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1989   -1.5949    3.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2308   -3.0122    2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4982   -1.5414    3.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4259    1.5982    1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
  4 25  1  0
 25 26  1  0
 25 27  2  3
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 28 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 12  8  1  0
 24 18  1  0
 40 36  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  1
  7 52  1  0
  8 53  1  6
  9 54  1  0
  9 55  1  0
 10 56  1  0
 10 57  1  0
 11 58  1  0
 11 59  1  0
 15 60  1  6
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 19 65  1  0
 20 66  1  0
 22 67  1  0
 23 68  1  0
 24 69  1  0
 26 70  1  0
 28 71  1  6
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 33 76  1  0
 37 77  1  0
 37 78  1  0
 38 79  1  0
 38 80  1  0
 39 81  1  0
 39 82  1  0
 40 83  1  1
 43 84  1  0
M  END
Download

3D SDF for HMDB0060144 (Neocasomorphin (1-5))


  Mrv0541 05091313582D          

 43 45  0  0  0  0            999 V2000
   -6.1598    4.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4453    5.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6942    5.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1433   -0.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    5.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3183   -0.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2501    1.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916    2.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0347    1.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763    2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1598    2.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8743    2.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2817    5.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3983    0.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7061    2.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4453    4.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0785    2.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6478    1.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776    3.4904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4453    2.4128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5874    4.8878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0634    0.6904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5887    2.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308    4.4753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3019    4.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308    3.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6622    3.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308    2.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2788    0.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645    4.0424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4453    3.2378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0164    4.8878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338    4.5523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308    1.1753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    1.6637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5887    1.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3032    2.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3019    3.6503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0164    3.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753    3.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0164    2.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657    0.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1073    1.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 12 11  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 17 15  1  0  0  0  0
 18  9  2  0  0  0  0
 18 10  1  0  0  0  0
 19 15  1  0  0  0  0
 20 11  1  0  0  0  0
 21  5  1  0  0  0  0
 22  6  1  0  0  0  0
 23 12  1  0  0  0  0
 24 16  1  0  0  0  0
 21 25  1  1  0  0  0
 26 24  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 22 29  1  1  0  0  0
 19 30  1  6  0  0  0
 20 31  1  1  0  0  0
 31 26  2  0  0  0  0
 24 32  1  6  0  0  0
 32 25  2  0  0  0  0
 33 13  1  0  0  0  0
 33 21  1  0  0  0  0
 33 27  1  0  0  0  0
 34 14  1  0  0  0  0
 34 22  1  0  0  0  0
 34 28  1  0  0  0  0
 35 18  1  0  0  0  0
 36 23  2  0  0  0  0
 37 23  1  0  0  0  0
 25 38  1  4  0  0  0
 26 39  1  4  0  0  0
 40 27  2  0  0  0  0
 41 28  2  0  0  0  0
 42 29  2  0  0  0  0
 43 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060144

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(O)=N[C@H](CCC(O)=O)C(=O)N1CCC[C@@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H41N5O9/c1-16(2)24(26(39)31-20(11-12-23(36)37)28(41)34-14-4-6-22(34)29(42)43)32-25(38)21-5-3-13-33(21)27(40)19(30)15-17-7-9-18(35)10-8-17/h7-10,16,19-22,24,35H,3-6,11-15,30H2,1-2H3,(H,31,39)(H,32,38)(H,36,37)(H,42,43)/t19-,20-,21-,22-,24+/m1/s1

> <INCHI_KEY>
WRNQQFNBEUKAAX-MOGNJTFLSA-N

> <FORMULA>
C29H41N5O9

> <MOLECULAR_WEIGHT>
603.6639

> <EXACT_MASS>
603.290427935

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
62.13064425907049

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-[(2R)-2-{[(2S)-2-({[(2R)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-1.1988305523345262

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.8998741096782688

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0399001869779645

> <JCHEM_PKA_STRONGEST_BASIC>
8.021570309973978

> <JCHEM_POLAR_SURFACE_AREA>
226.64999999999998

> <JCHEM_REFRACTIVITY>
152.49440000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-[(2R)-2-{[(2S)-2-({[(2R)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060144 (Neocasomorphin (1-5))

HMDB0060144
     RDKit          3D
Neocasomorphin (1-5)
 84 86  0  0  0  0  0  0  0  0999 V2000
   -0.6426    1.3026   -3.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    0.0966   -2.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1304   -1.1218   -3.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377   -0.2448   -1.4850 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4146   -1.4069   -1.1284 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0747   -1.6340   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7242   -2.8816    0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466   -0.7397    1.0825 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7111   -1.4667    2.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -1.4458    3.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911   -0.3168    2.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6887   -0.5727    1.3923 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965   -0.6640    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678   -0.9144   -0.7925 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -0.5010    0.6574 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5268   -0.2762    2.0198 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    0.5208   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1872    0.7175   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1131   -0.1112   -0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4619    0.0764   -0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9295    1.0940    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3007    1.2465    0.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0444    1.9321    0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6992    1.7184    0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743   -0.6140   -1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535   -1.6997   -2.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6582    0.0332   -0.7952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693   -0.3631   -0.8170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8451    0.5586   -1.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8207    1.9953   -1.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4995    2.6262   -1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694    2.6195   -0.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0184    3.2670   -2.4210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5800   -0.4119    0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9125    0.2438    1.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7166   -1.1047    1.0230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5870   -1.9290    0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9270   -1.6725    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4715   -1.9343    2.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1882   -1.0925    2.3934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6331    0.2740    2.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0708    0.4864    3.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5967    1.3705    1.9547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    1.6567   -4.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735    1.1238   -3.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5386    2.1104   -2.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1597    0.3055   -2.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456   -1.1965   -4.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055   -1.1364   -4.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0258   -2.0198   -3.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455    0.6412   -0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087   -3.6826   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392    0.2179    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3921   -2.5125    2.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956   -0.9657    2.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221   -1.1852    4.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702   -2.3816    3.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2485    0.6713    3.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275   -0.4329    3.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6588   -1.4682    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    0.3291    2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7237   -1.1903    2.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5861    0.2208   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2265    1.5134   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7135   -0.9027   -1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1725   -0.5860   -1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8586    1.8317   -0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4141    2.7434    1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9911    2.3928    1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9282   -1.7419   -2.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076   -1.3760   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8733    0.2366   -1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4009    0.4053   -2.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2710    2.1288   -0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5296    2.5307   -2.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4563    4.1215   -2.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6815   -1.6859   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3979   -3.0217    0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1937   -0.6103    0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7003   -2.3692    0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1989   -1.5949    3.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2308   -3.0122    2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4982   -1.5414    3.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4259    1.5982    1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
  4 25  1  0
 25 26  1  0
 25 27  2  3
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 28 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 12  8  1  0
 24 18  1  0
 40 36  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  1
  7 52  1  0
  8 53  1  6
  9 54  1  0
  9 55  1  0
 10 56  1  0
 10 57  1  0
 11 58  1  0
 11 59  1  0
 15 60  1  6
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 19 65  1  0
 20 66  1  0
 22 67  1  0
 23 68  1  0
 24 69  1  0
 26 70  1  0
 28 71  1  6
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 33 76  1  0
 37 77  1  0
 37 78  1  0
 38 79  1  0
 38 80  1  0
 39 81  1  0
 39 82  1  0
 40 83  1  1
 43 84  1  0
M  END
Download

PDB for HMDB0060144 (Neocasomorphin (1-5))

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0     -11.498   8.354   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.165  10.664   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.163  10.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.601  -0.176   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.669  10.655   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.061  -0.176   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.467   3.027   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.291   5.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.931   2.551   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.756   5.088   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.498   3.734   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.832   4.504   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.393   9.642   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.077   1.289   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.318   5.009   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.165   9.124   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.147   4.533   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.076   3.581   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.638   6.515   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.165   4.504   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.830   9.124   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.585   1.289   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.166   3.734   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.831   8.354   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.164   8.354   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.831   6.814   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.103   6.991   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.831   3.734   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.120   1.765   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      -0.494   7.546   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0     -10.165   6.044   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      -7.497   9.124   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      -3.423   8.498   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      -8.831   2.194   0.000  0.00  0.00           N+0
HETATM   35  O   UNK     0       4.540   3.106   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0     -14.166   2.194   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0     -15.499   4.504   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -6.164   6.814   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -7.497   6.044   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -4.247   5.961   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -7.497   4.504   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -4.976   0.734   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -5.800   3.271   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   16                                                            
CONECT    3    5   13                                                       
CONECT    4    6   14                                                       
CONECT    5    3   21                                                       
CONECT    6    4   22                                                       
CONECT    7    9   17                                                       
CONECT    8   10   17                                                       
CONECT    9    7   18                                                       
CONECT   10    8   18                                                       
CONECT   11   12   20                                                       
CONECT   12   11   23                                                       
CONECT   13    3   33                                                       
CONECT   14    4   34                                                       
CONECT   15   17   19                                                       
CONECT   16    1    2   24                                                  
CONECT   17    7    8   15                                                  
CONECT   18    9   10   35                                                  
CONECT   19   15   27   30                                                  
CONECT   20   11   28   31                                                  
CONECT   21    5   25   33                                                  
CONECT   22    6   29   34                                                  
CONECT   23   12   36   37                                                  
CONECT   24   16   26   32                                                  
CONECT   25   21   32   38                                                  
CONECT   26   24   31   39                                                  
CONECT   27   19   33   40                                                  
CONECT   28   20   34   41                                                  
CONECT   29   22   42   43                                                  
CONECT   30   19                                                            
CONECT   31   20   26                                                       
CONECT   32   24   25                                                       
CONECT   33   13   21   27                                                  
CONECT   34   14   22   28                                                  
CONECT   35   18                                                            
CONECT   36   23                                                            
CONECT   37   23                                                            
CONECT   38   25                                                            
CONECT   39   26                                                            
CONECT   40   27                                                            
CONECT   41   28                                                            
CONECT   42   29                                                            
CONECT   43   29                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END
Download

3D PDB for HMDB0060144 (Neocasomorphin (1-5))

COMPND    HMDB0060144
HETATM    1  C1  UNL     1      -0.643   1.303  -3.439  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.070   0.097  -2.925  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.130  -1.122  -3.807  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.338  -0.245  -1.485  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.415  -1.407  -1.128  1.00  0.00           N  
HETATM    6  C5  UNL     1       1.075  -1.634  -0.078  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.724  -2.882   0.002  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.247  -0.740   1.082  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.711  -1.467   2.294  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.787  -1.446   3.326  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.691  -0.317   2.801  1.00  0.00           C  
HETATM   12  N2  UNL     1       2.689  -0.573   1.392  1.00  0.00           N  
HETATM   13  C10 UNL     1       3.697  -0.664   0.429  1.00  0.00           C  
HETATM   14  O2  UNL     1       3.368  -0.914  -0.793  1.00  0.00           O  
HETATM   15  C11 UNL     1       5.134  -0.501   0.657  1.00  0.00           C  
HETATM   16  N3  UNL     1       5.527  -0.276   2.020  1.00  0.00           N  
HETATM   17  C12 UNL     1       5.733   0.521  -0.311  1.00  0.00           C  
HETATM   18  C13 UNL     1       7.187   0.717  -0.113  1.00  0.00           C  
HETATM   19  C14 UNL     1       8.113  -0.111  -0.751  1.00  0.00           C  
HETATM   20  C15 UNL     1       9.462   0.076  -0.583  1.00  0.00           C  
HETATM   21  C16 UNL     1       9.929   1.094   0.227  1.00  0.00           C  
HETATM   22  O3  UNL     1      11.301   1.247   0.369  1.00  0.00           O  
HETATM   23  C17 UNL     1       9.044   1.932   0.873  1.00  0.00           C  
HETATM   24  C18 UNL     1       7.699   1.718   0.684  1.00  0.00           C  
HETATM   25  C19 UNL     1      -1.774  -0.614  -1.481  1.00  0.00           C  
HETATM   26  O4  UNL     1      -2.154  -1.700  -2.252  1.00  0.00           O  
HETATM   27  N4  UNL     1      -2.658   0.033  -0.795  1.00  0.00           N  
HETATM   28  C20 UNL     1      -4.069  -0.363  -0.817  1.00  0.00           C  
HETATM   29  C21 UNL     1      -4.845   0.559  -1.729  1.00  0.00           C  
HETATM   30  C22 UNL     1      -4.821   1.995  -1.339  1.00  0.00           C  
HETATM   31  C23 UNL     1      -3.500   2.626  -1.290  1.00  0.00           C  
HETATM   32  O5  UNL     1      -2.769   2.620  -0.269  1.00  0.00           O  
HETATM   33  O6  UNL     1      -3.018   3.267  -2.421  1.00  0.00           O  
HETATM   34  C24 UNL     1      -4.580  -0.412   0.563  1.00  0.00           C  
HETATM   35  O7  UNL     1      -3.912   0.244   1.419  1.00  0.00           O  
HETATM   36  N5  UNL     1      -5.717  -1.105   1.023  1.00  0.00           N  
HETATM   37  C25 UNL     1      -6.587  -1.929   0.228  1.00  0.00           C  
HETATM   38  C26 UNL     1      -7.927  -1.672   0.938  1.00  0.00           C  
HETATM   39  C27 UNL     1      -7.471  -1.934   2.381  1.00  0.00           C  
HETATM   40  C28 UNL     1      -6.188  -1.093   2.393  1.00  0.00           C  
HETATM   41  C29 UNL     1      -6.633   0.274   2.800  1.00  0.00           C  
HETATM   42  O8  UNL     1      -7.071   0.486   3.961  1.00  0.00           O  
HETATM   43  O9  UNL     1      -6.597   1.370   1.955  1.00  0.00           O  
HETATM   44  H1  UNL     1      -0.080   1.657  -4.343  1.00  0.00           H  
HETATM   45  H2  UNL     1      -1.673   1.124  -3.773  1.00  0.00           H  
HETATM   46  H3  UNL     1      -0.539   2.110  -2.695  1.00  0.00           H  
HETATM   47  H4  UNL     1       1.160   0.305  -2.929  1.00  0.00           H  
HETATM   48  H5  UNL     1       0.646  -1.196  -4.597  1.00  0.00           H  
HETATM   49  H6  UNL     1      -1.106  -1.136  -4.309  1.00  0.00           H  
HETATM   50  H7  UNL     1       0.026  -2.020  -3.151  1.00  0.00           H  
HETATM   51  H8  UNL     1      -0.145   0.641  -0.873  1.00  0.00           H  
HETATM   52  H9  UNL     1       1.109  -3.683  -0.048  1.00  0.00           H  
HETATM   53  H10 UNL     1       0.739   0.218   0.999  1.00  0.00           H  
HETATM   54  H11 UNL     1       0.392  -2.513   2.056  1.00  0.00           H  
HETATM   55  H12 UNL     1      -0.196  -0.966   2.707  1.00  0.00           H  
HETATM   56  H13 UNL     1       1.422  -1.185   4.334  1.00  0.00           H  
HETATM   57  H14 UNL     1       2.370  -2.382   3.302  1.00  0.00           H  
HETATM   58  H15 UNL     1       2.249   0.671   3.062  1.00  0.00           H  
HETATM   59  H16 UNL     1       3.628  -0.433   3.330  1.00  0.00           H  
HETATM   60  H17 UNL     1       5.659  -1.468   0.363  1.00  0.00           H  
HETATM   61  H18 UNL     1       6.349   0.329   2.161  1.00  0.00           H  
HETATM   62  H19 UNL     1       5.724  -1.190   2.505  1.00  0.00           H  
HETATM   63  H20 UNL     1       5.586   0.221  -1.353  1.00  0.00           H  
HETATM   64  H21 UNL     1       5.226   1.513  -0.171  1.00  0.00           H  
HETATM   65  H22 UNL     1       7.713  -0.903  -1.381  1.00  0.00           H  
HETATM   66  H23 UNL     1      10.172  -0.586  -1.093  1.00  0.00           H  
HETATM   67  H24 UNL     1      11.859   1.832  -0.240  1.00  0.00           H  
HETATM   68  H25 UNL     1       9.414   2.743   1.519  1.00  0.00           H  
HETATM   69  H26 UNL     1       6.991   2.393   1.196  1.00  0.00           H  
HETATM   70  H27 UNL     1      -2.928  -1.742  -2.870  1.00  0.00           H  
HETATM   71  H28 UNL     1      -4.108  -1.376  -1.246  1.00  0.00           H  
HETATM   72  H29 UNL     1      -5.873   0.237  -1.809  1.00  0.00           H  
HETATM   73  H30 UNL     1      -4.401   0.405  -2.758  1.00  0.00           H  
HETATM   74  H31 UNL     1      -5.271   2.129  -0.321  1.00  0.00           H  
HETATM   75  H32 UNL     1      -5.530   2.531  -2.021  1.00  0.00           H  
HETATM   76  H33 UNL     1      -3.456   4.122  -2.708  1.00  0.00           H  
HETATM   77  H34 UNL     1      -6.682  -1.686  -0.818  1.00  0.00           H  
HETATM   78  H35 UNL     1      -6.398  -3.022   0.406  1.00  0.00           H  
HETATM   79  H36 UNL     1      -8.194  -0.610   0.869  1.00  0.00           H  
HETATM   80  H37 UNL     1      -8.700  -2.369   0.618  1.00  0.00           H  
HETATM   81  H38 UNL     1      -8.199  -1.595   3.116  1.00  0.00           H  
HETATM   82  H39 UNL     1      -7.231  -3.012   2.437  1.00  0.00           H  
HETATM   83  H40 UNL     1      -5.498  -1.541   3.107  1.00  0.00           H  
HETATM   84  H41 UNL     1      -7.426   1.598   1.408  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3    4   47
CONECT    3   48   49   50
CONECT    4    5   25   51
CONECT    5    6    6
CONECT    6    7    8
CONECT    7   52
CONECT    8    9   12   53
CONECT    9   10   54   55
CONECT   10   11   56   57
CONECT   11   12   58   59
CONECT   12   13
CONECT   13   14   14   15
CONECT   15   16   17   60
CONECT   16   61   62
CONECT   17   18   63   64
CONECT   18   19   19   24
CONECT   19   20   65
CONECT   20   21   21   66
CONECT   21   22   23
CONECT   22   67
CONECT   23   24   24   68
CONECT   24   69
CONECT   25   26   27   27
CONECT   26   70
CONECT   27   28
CONECT   28   29   34   71
CONECT   29   30   72   73
CONECT   30   31   74   75
CONECT   31   32   32   33
CONECT   33   76
CONECT   34   35   35   36
CONECT   36   37   40
CONECT   37   38   77   78
CONECT   38   39   79   80
CONECT   39   40   81   82
CONECT   40   41   83
CONECT   41   42   42   43
CONECT   43   84
END
Download

SMILES for HMDB0060144 (Neocasomorphin (1-5))

CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(O)=N[C@H](CCC(O)=O)C(=O)N1CCC[C@@H]1C(O)=O
Download

INCHI for HMDB0060144 (Neocasomorphin (1-5))

InChI=1S/C29H41N5O9/c1-16(2)24(26(39)31-20(11-12-23(36)37)28(41)34-14-4-6-22(34)29(42)43)32-25(38)21-5-3-13-33(21)27(40)19(30)15-17-7-9-18(35)10-8-17/h7-10,16,19-22,24,35H,3-6,11-15,30H2,1-2H3,(H,31,39)(H,32,38)(H,36,37)(H,42,43)/t19-,20-,21-,22-,24+/m1/s1
Download
View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC29H41N5O9
Average Molecular Weight603.6639
Monoisotopic Molecular Weight603.290427935
IUPAC Name(2R)-1-[(2R)-2-{[(2S)-2-({[(2R)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
Traditional Name(2R)-1-[(2R)-2-{[(2S)-2-({[(2R)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(O)=N[C@H](CCC(O)=O)C(=O)N1CCC[C@@H]1C(O)=O
InChI Identifier
InChI=1S/C29H41N5O9/c1-16(2)24(26(39)31-20(11-12-23(36)37)28(41)34-14-4-6-22(34)29(42)43)32-25(38)21-5-3-13-33(21)27(40)19(30)15-17-7-9-18(35)10-8-17/h7-10,16,19-22,24,35H,3-6,11-15,30H2,1-2H3,(H,31,39)(H,32,38)(H,36,37)(H,42,43)/t19-,20-,21-,22-,24+/m1/s1
InChI KeyWRNQQFNBEUKAAX-MOGNJTFLSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentPeptides
Alternative Parents
Substituents
  • Alpha peptide
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Proline or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • N-acylpyrrolidine
  • Pyrrolidine carboxylic acid
  • Pyrrolidine carboxylic acid or derivatives
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Aralkylamine
  • Benzenoid
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Tertiary carboxylic acid amide
  • Pyrrolidine
  • Amino acid or derivatives
  • Amino acid
  • Carboxamide group
  • Organoheterocyclic compound
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid
  • Amine
  • Primary aliphatic amine
  • Organopnictogen compound
  • Organic oxide
  • Organonitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Primary amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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
PropertyValueSource
Water Solubility0.036 g/LALOGPS
logP-0.86ALOGPS
logP-1.2ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)3.04ChemAxon
pKa (Strongest Basic)8.02ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area226.65 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity152.49 m³·mol⁻¹ChemAxon
Polarizability62.13 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+236.36331661259
DarkChem[M-H]-222.00131661259
DeepCCS[M+H]+228.63830932474
DeepCCS[M-H]-226.77430932474
DeepCCS[M-2H]-260.01330932474
DeepCCS[M+Na]+234.31730932474
AllCCS[M+H]+235.832859911
AllCCS[M+H-H2O]+234.932859911
AllCCS[M+NH4]+236.532859911
AllCCS[M+Na]+236.732859911
AllCCS[M-H]-225.332859911
AllCCS[M+Na-2H]-227.932859911
AllCCS[M+HCOO]-231.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Neocasomorphin (1-5)CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(O)=N[C@H](CCC(O)=O)C(=O)N1CCC[C@@H]1C(O)=O4231.7Standard polar33892256
Neocasomorphin (1-5)CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(O)=N[C@H](CCC(O)=O)C(=O)N1CCC[C@@H]1C(O)=O4182.0Standard non polar33892256
Neocasomorphin (1-5)CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(O)=N[C@H](CCC(O)=O)C(=O)N1CCC[C@@H]1C(O)=O5135.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Neocasomorphin (1-5),1TMS,isomer #1CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O4830.7Semi standard non polar33892256
Neocasomorphin (1-5),1TMS,isomer #2CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O4859.8Semi standard non polar33892256
Neocasomorphin (1-5),1TMS,isomer #3CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C4840.0Semi standard non polar33892256
Neocasomorphin (1-5),1TMS,isomer #4CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O4817.8Semi standard non polar33892256
Neocasomorphin (1-5),1TMS,isomer #5CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C4844.9Semi standard non polar33892256
Neocasomorphin (1-5),1TMS,isomer #6CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O4930.9Semi standard non polar33892256
Neocasomorphin (1-5),2TMS,isomer #1CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O4706.2Semi standard non polar33892256
Neocasomorphin (1-5),2TMS,isomer #10CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C4682.2Semi standard non polar33892256
Neocasomorphin (1-5),2TMS,isomer #11CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C4706.3Semi standard non polar33892256
Neocasomorphin (1-5),2TMS,isomer #12CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C4792.4Semi standard non polar33892256
Neocasomorphin (1-5),2TMS,isomer #13CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C4690.0Semi standard non polar33892256
Neocasomorphin (1-5),2TMS,isomer #14CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O4772.4Semi standard non polar33892256
Neocasomorphin (1-5),2TMS,isomer #15CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C4785.6Semi standard non polar33892256
Neocasomorphin (1-5),2TMS,isomer #16CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O4940.1Semi standard non polar33892256
Neocasomorphin (1-5),2TMS,isomer #2CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C4687.8Semi standard non polar33892256
Neocasomorphin (1-5),2TMS,isomer #3CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O4658.1Semi standard non polar33892256
Neocasomorphin (1-5),2TMS,isomer #4CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C4685.1Semi standard non polar33892256
Neocasomorphin (1-5),2TMS,isomer #5CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O4765.8Semi standard non polar33892256
Neocasomorphin (1-5),2TMS,isomer #6CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C4717.2Semi standard non polar33892256
Neocasomorphin (1-5),2TMS,isomer #7CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O4712.2Semi standard non polar33892256
Neocasomorphin (1-5),2TMS,isomer #8CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C4736.8Semi standard non polar33892256
Neocasomorphin (1-5),2TMS,isomer #9CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O4818.5Semi standard non polar33892256
Neocasomorphin (1-5),3TMS,isomer #1CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C4609.2Semi standard non polar33892256
Neocasomorphin (1-5),3TMS,isomer #10CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C4663.8Semi standard non polar33892256
Neocasomorphin (1-5),3TMS,isomer #11CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O4765.8Semi standard non polar33892256
Neocasomorphin (1-5),3TMS,isomer #12CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C4610.9Semi standard non polar33892256
Neocasomorphin (1-5),3TMS,isomer #13CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C4628.2Semi standard non polar33892256
Neocasomorphin (1-5),3TMS,isomer #14CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C4702.3Semi standard non polar33892256
Neocasomorphin (1-5),3TMS,isomer #15CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C4649.7Semi standard non polar33892256
Neocasomorphin (1-5),3TMS,isomer #16CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O4714.1Semi standard non polar33892256
Neocasomorphin (1-5),3TMS,isomer #17CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C4728.2Semi standard non polar33892256
Neocasomorphin (1-5),3TMS,isomer #18CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O4831.5Semi standard non polar33892256
Neocasomorphin (1-5),3TMS,isomer #19CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C4576.5Semi standard non polar33892256
Neocasomorphin (1-5),3TMS,isomer #2CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O4601.5Semi standard non polar33892256
Neocasomorphin (1-5),3TMS,isomer #20CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C4666.3Semi standard non polar33892256
Neocasomorphin (1-5),3TMS,isomer #21CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C4683.0Semi standard non polar33892256
Neocasomorphin (1-5),3TMS,isomer #22CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C4796.6Semi standard non polar33892256
Neocasomorphin (1-5),3TMS,isomer #23CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C4677.4Semi standard non polar33892256
Neocasomorphin (1-5),3TMS,isomer #24CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O4785.9Semi standard non polar33892256
Neocasomorphin (1-5),3TMS,isomer #25CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C4808.7Semi standard non polar33892256
Neocasomorphin (1-5),3TMS,isomer #3CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C4632.3Semi standard non polar33892256
Neocasomorphin (1-5),3TMS,isomer #4CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O4696.6Semi standard non polar33892256
Neocasomorphin (1-5),3TMS,isomer #5CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C4560.0Semi standard non polar33892256
Neocasomorphin (1-5),3TMS,isomer #6CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C4564.4Semi standard non polar33892256
Neocasomorphin (1-5),3TMS,isomer #7CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C4677.6Semi standard non polar33892256
Neocasomorphin (1-5),3TMS,isomer #8CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C4562.6Semi standard non polar33892256
Neocasomorphin (1-5),3TMS,isomer #9CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O4651.4Semi standard non polar33892256
Neocasomorphin (1-5),4TMS,isomer #1CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C4533.3Semi standard non polar33892256
Neocasomorphin (1-5),4TMS,isomer #10CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C4591.0Semi standard non polar33892256
Neocasomorphin (1-5),4TMS,isomer #11CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C4719.0Semi standard non polar33892256
Neocasomorphin (1-5),4TMS,isomer #12CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C4569.8Semi standard non polar33892256
Neocasomorphin (1-5),4TMS,isomer #13CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O4676.9Semi standard non polar33892256
Neocasomorphin (1-5),4TMS,isomer #14CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C4688.9Semi standard non polar33892256
Neocasomorphin (1-5),4TMS,isomer #15CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C4542.1Semi standard non polar33892256
Neocasomorphin (1-5),4TMS,isomer #16CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C4625.7Semi standard non polar33892256
Neocasomorphin (1-5),4TMS,isomer #17CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C4636.0Semi standard non polar33892256
Neocasomorphin (1-5),4TMS,isomer #18CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C4742.4Semi standard non polar33892256
Neocasomorphin (1-5),4TMS,isomer #19CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C4654.6Semi standard non polar33892256
Neocasomorphin (1-5),4TMS,isomer #2CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C4524.8Semi standard non polar33892256
Neocasomorphin (1-5),4TMS,isomer #20CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O4752.9Semi standard non polar33892256
Neocasomorphin (1-5),4TMS,isomer #21CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C4765.4Semi standard non polar33892256
Neocasomorphin (1-5),4TMS,isomer #22CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C4575.3Semi standard non polar33892256
Neocasomorphin (1-5),4TMS,isomer #23CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C4705.4Semi standard non polar33892256
Neocasomorphin (1-5),4TMS,isomer #24CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C4713.9Semi standard non polar33892256
Neocasomorphin (1-5),4TMS,isomer #25CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C4716.2Semi standard non polar33892256
Neocasomorphin (1-5),4TMS,isomer #3CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C4636.3Semi standard non polar33892256
Neocasomorphin (1-5),4TMS,isomer #4CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C4549.3Semi standard non polar33892256
Neocasomorphin (1-5),4TMS,isomer #5CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O4620.4Semi standard non polar33892256
Neocasomorphin (1-5),4TMS,isomer #6CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C4641.7Semi standard non polar33892256
Neocasomorphin (1-5),4TMS,isomer #7CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O4725.4Semi standard non polar33892256
Neocasomorphin (1-5),4TMS,isomer #8CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C4470.8Semi standard non polar33892256
Neocasomorphin (1-5),4TMS,isomer #9CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C4593.0Semi standard non polar33892256
Neocasomorphin (1-5),1TBDMS,isomer #1CC(C)[C@H](N=C(O[Si](C)(C)C(C)(C)C)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O5035.3Semi standard non polar33892256
Neocasomorphin (1-5),1TBDMS,isomer #2CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O5061.2Semi standard non polar33892256
Neocasomorphin (1-5),1TBDMS,isomer #3CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C(C)(C)C5054.4Semi standard non polar33892256
Neocasomorphin (1-5),1TBDMS,isomer #4CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O5041.5Semi standard non polar33892256
Neocasomorphin (1-5),1TBDMS,isomer #5CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C(C)(C)C5067.6Semi standard non polar33892256
Neocasomorphin (1-5),1TBDMS,isomer #6CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O5098.8Semi standard non polar33892256
Neocasomorphin (1-5),2TBDMS,isomer #1CC(C)[C@H](N=C(O[Si](C)(C)C(C)(C)C)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O5094.3Semi standard non polar33892256
Neocasomorphin (1-5),2TBDMS,isomer #10CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=N[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C(C)(C)C5068.0Semi standard non polar33892256
Neocasomorphin (1-5),2TBDMS,isomer #11CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C5069.2Semi standard non polar33892256
Neocasomorphin (1-5),2TBDMS,isomer #12CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C(C)(C)C5120.3Semi standard non polar33892256
Neocasomorphin (1-5),2TBDMS,isomer #13CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C(C)(C)C5090.2Semi standard non polar33892256
Neocasomorphin (1-5),2TBDMS,isomer #14CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O5121.3Semi standard non polar33892256
Neocasomorphin (1-5),2TBDMS,isomer #15CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C(C)(C)C5129.8Semi standard non polar33892256
Neocasomorphin (1-5),2TBDMS,isomer #16CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O5278.5Semi standard non polar33892256
Neocasomorphin (1-5),2TBDMS,isomer #2CC(C)[C@H](N=C(O[Si](C)(C)C(C)(C)C)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C(C)(C)C5074.6Semi standard non polar33892256
Neocasomorphin (1-5),2TBDMS,isomer #3CC(C)[C@H](N=C(O[Si](C)(C)C(C)(C)C)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O5046.3Semi standard non polar33892256
Neocasomorphin (1-5),2TBDMS,isomer #4CC(C)[C@H](N=C(O[Si](C)(C)C(C)(C)C)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C(C)(C)C5057.4Semi standard non polar33892256
Neocasomorphin (1-5),2TBDMS,isomer #5CC(C)[C@H](N=C(O[Si](C)(C)C(C)(C)C)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O5099.2Semi standard non polar33892256
Neocasomorphin (1-5),2TBDMS,isomer #6CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C(C)(C)C5112.6Semi standard non polar33892256
Neocasomorphin (1-5),2TBDMS,isomer #7CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O5129.0Semi standard non polar33892256
Neocasomorphin (1-5),2TBDMS,isomer #8CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C(C)(C)C5135.0Semi standard non polar33892256
Neocasomorphin (1-5),2TBDMS,isomer #9CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O5173.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-1910210000-99233b5213a90f9d184b2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (1 TMS) - 70eV, Positivesplash10-000i-2900022000-0f19a63f32877f3adee62017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neocasomorphin (1-5) 10V, Positive-QTOFsplash10-000i-0234191000-895c266a1c70df48bc222017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neocasomorphin (1-5) 20V, Positive-QTOFsplash10-007x-3973100000-3bca21adafa870bf3bb42017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neocasomorphin (1-5) 40V, Positive-QTOFsplash10-01bi-5920000000-13020b3bc6a3c77f4d742017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neocasomorphin (1-5) 10V, Negative-QTOFsplash10-0zgi-0012094000-f43bb3311765dfef3be32017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neocasomorphin (1-5) 20V, Negative-QTOFsplash10-01x3-3455390000-33e08ddb8a6850f457f62017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neocasomorphin (1-5) 40V, Negative-QTOFsplash10-03dl-8965020000-88244f2eb84a3fe6ccfe2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neocasomorphin (1-5) 10V, Positive-QTOFsplash10-0gw0-0891004000-45b7cb04b89203eefd392021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neocasomorphin (1-5) 20V, Positive-QTOFsplash10-000i-1941001000-008b0542275f30c6ed002021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neocasomorphin (1-5) 40V, Positive-QTOFsplash10-00dj-6900000000-a51c5d2ca887be262e742021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neocasomorphin (1-5) 10V, Negative-QTOFsplash10-0udi-0141129000-15094878fcfb5d9d4d662021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neocasomorphin (1-5) 20V, Negative-QTOFsplash10-0il0-1779445000-cf193b122ebf28440a982021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neocasomorphin (1-5) 40V, Negative-QTOFsplash10-03xr-2922100000-05cef9b65f34afb10e362021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
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 LinkNot Available
METLIN IDNot Available
PubChem Compound131769848
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. Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]