NP-MRD: Showing NP-Card for 2-amino-3-[(1-{11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]hentetraconta-20,29-dien-29-yl}-2-hydroxyethyl)sulfanyl]propanoic acid (NP0294677)

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Record Information

Version

2.0

Created at

2022-09-10 03:20:11 UTC

Updated at

2022-09-10 03:20:12 UTC

NP-MRD ID

NP0294677

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-amino-3-[(1-{11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]hentetraconta-20,29-dien-29-yl}-2-hydroxyethyl)sulfanyl]propanoic acid

Description

2-Amino-3-[(1-{11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]Hentetraconta-20,29-dien-29-yl}-2-hydroxyethyl)sulfanyl]propanoic acid belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. 2-amino-3-[(1-{11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]hentetraconta-20,29-dien-29-yl}-2-hydroxyethyl)sulfanyl]propanoic acid is found in Pteria penguin. 2-Amino-3-[(1-{11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]Hentetraconta-20,29-dien-29-yl}-2-hydroxyethyl)sulfanyl]propanoic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161502052D          

 58 65  0  0  0  0            999 V2000
    2.9598   -2.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6337   -2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503   -1.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5252   -0.6605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8379   -1.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6028   -1.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3934   -1.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5144   -0.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346   -0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395    0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6586   -0.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8909   -1.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7190   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2087   -2.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8683   -3.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6726   -3.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8482   -3.9658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290   -3.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4827   -4.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0359   -4.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2588   -4.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2759   -5.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5950   -5.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282   -5.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8607   -4.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4739   -3.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083   -4.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1253   -5.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -5.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9831   -6.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8222   -5.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2911   -6.1886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4973   -4.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1623   -4.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828   -3.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -3.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4925   -2.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7074   -3.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0628   -2.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714   -1.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9530   -1.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -2.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308   -1.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6412   -1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0560   -2.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025   -3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363   -1.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182   -3.8942    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5834   -4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991   -5.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0496   -5.5279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4644   -5.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5801   -6.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1140   -4.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5323   -4.0286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2422   -3.5680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5776   -2.5633    0.0000 O   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  2  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
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  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  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 27 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 27 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  5 42  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
  2 44  1  0  0  0  0
 44 45  1  0  0  0  0
 39 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 25 56  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 12 58  1  0  0  0  0
M  END

     RDKit          3D

128135  0  0  0  0  0  0  0  0999 V2000
   -2.9833    3.8732    0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1403    3.2546    1.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712    2.8942    2.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1934    1.8773    1.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    1.7664    1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0556    1.8749    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124    2.5924   -0.6264 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4922    3.0444   -1.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8441    3.7238   -2.0684 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9379    4.7418   -3.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    2.5742   -2.2501 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9910    3.0757   -3.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3046    2.1713   -0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724    1.2923   -0.0975 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0159    1.3328    1.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4618    0.8541    1.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707   -0.5718    0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3279   -1.5334    1.6185 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1227   -1.6099    3.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207   -0.4708    3.8200 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9621   -1.0746    1.1141 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2614   -2.1583    1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2429   -1.8767    2.5768 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1444   -3.0944    2.5803 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9427   -1.6336    3.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779   -0.5320    4.3919 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1420   -2.6058    4.9641 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4724   -0.9615    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966   -0.0844   -0.6440 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2120   -0.7794   -0.7489 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.7166   -1.2485   -1.7043 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8471   -0.8422   -0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0485   -1.6773   -0.7534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8505   -3.1570   -0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1711   -3.7940   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3635   -3.0554   -0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2818   -1.5436   -0.8391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4815   -0.9642   -1.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0089    0.0382   -0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0665   -0.0322    0.6513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4485    1.1908    0.7554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8878    1.5145    1.9564 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8781    1.4232    3.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2069    0.9521    2.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9105   -0.3660    1.8873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1195   -1.1755    1.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1032   -1.0921    2.7732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4567    2.9613    1.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2453   -1.1087    0.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0899   -1.1839   -1.5208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852   -1.3329   -3.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489   -2.3279   -3.7234 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2775   -2.0910   -5.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577   -1.9882   -2.9855 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2523   -2.1090   -1.5068 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1148   -2.4277   -1.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9896    4.0782   -0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8558    4.1680   -0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676    2.4509    3.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    3.7530    2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7250    0.9131    1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499    2.0998    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749    0.8203    1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807    2.5998    2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131    2.2645   -2.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740    3.8169   -2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0140    4.2413   -1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9592    5.1714   -3.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585    4.3521   -4.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592    5.5739   -2.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569    1.7642   -2.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5326    3.8973   -2.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608    2.2360   -3.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5678    3.4577   -4.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1973    1.5110   -1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    3.0310   -0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9168    2.3772    1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031    0.6207    1.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1037    1.4301    0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507    1.1115    2.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0746   -2.5798    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0852   -2.0321    3.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7931   -2.4087    3.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0562   -0.0112    3.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004161502052D          

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M  END
> <DATABASE_ID>
NP0294677

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC23CC4CCCC5(CCC6(O5)OC(CCC6(C)O)CC(=C)CCCC5=NCC(C)C(C)CC55CCC(=CC5C(O2)C(O3)C1O)C(CO)SCC(N)C(O)=O)O4

> <INCHI_IDENTIFIER>
InChI=1S/C45H70N2O10S/c1-26-8-6-10-36-42(20-27(2)29(4)23-47-36)15-11-30(35(24-48)58-25-34(46)40(50)51)19-33(42)38-39-37(49)28(3)21-44(55-38,56-39)22-32-9-7-13-43(53-32)16-17-45(57-43)41(5,52)14-12-31(18-26)54-45/h19,27-29,31-35,37-39,48-49,52H,1,6-18,20-25,46H2,2-5H3,(H,50,51)

> <INCHI_KEY>
LFJGSGOBUAJRGA-UHFFFAOYSA-N

> <FORMULA>
C45H70N2O10S

> <MOLECULAR_WEIGHT>
831.12

> <EXACT_MASS>
830.475117636

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
91.54948912066507

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-[(1-{11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]hentetraconta-20,29-dien-29-yl}-2-hydroxyethyl)sulfanyl]propanoic acid

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
3.2634871497339906

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.054918167063164

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9851833757536381

> <JCHEM_PKA_STRONGEST_BASIC>
9.131975612757124

> <JCHEM_POLAR_SURFACE_AREA>
182.51999999999998

> <JCHEM_REFRACTIVITY>
221.55740000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-[(1-{11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]hentetraconta-20,29-dien-29-yl}-2-hydroxyethyl)sulfanyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       5.525  -5.370   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.916  -3.955   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.694  -2.225   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       4.714  -1.233   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       5.297  -2.987   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.725  -1.988   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.201  -2.144   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.427  -0.594   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.958  -0.372   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.714   0.970   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.563  -1.801   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.996  -3.326   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.542  -3.220   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.456  -4.459   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.821  -5.863   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.322  -6.206   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.783  -7.403   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.254  -6.141   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.101  -7.483   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.267  -8.755   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.816  -8.263   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.848  -9.872   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.577 -10.688   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.333  -9.889   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.207  -8.316   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.485  -6.860   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.242  -7.857   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.834  -9.379   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.976 -10.707   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.568 -12.128   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.401 -10.374   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.410 -11.552   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.795  -8.857   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.036  -8.491   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.768  -7.181   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.258  -6.610   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.786  -5.584   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.320  -6.126   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.117  -5.169   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.320  -3.657   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.779  -3.224   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.334  -4.035   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.671  -2.161   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.064  -3.309   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.971  -4.394   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.311  -5.744   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.524  -4.795   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.308  -3.270   0.000  0.00  0.00           O+0
HETATM   49  S   UNK     0      -1.527  -7.269   0.000  0.00  0.00           S+0
HETATM   50  C   UNK     0      -2.956  -7.844   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.172  -9.369   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      -1.959 -10.319   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      -4.600  -9.945   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -4.816 -11.469   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -5.813  -8.995   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       8.460  -7.520   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       9.785  -6.660   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      10.412  -4.785   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   44                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   42                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   58                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19   57   58                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   56   57                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   56                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   34   36                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33   27                                                       
CONECT   35   33   36   37                                                  
CONECT   36   35   27                                                       
CONECT   37   35   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   46                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41    5   37   43                                             
CONECT   43   42   44                                                       
CONECT   44   43    2   45                                                  
CONECT   45   44                                                            
CONECT   46   39   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   25   21                                                       
CONECT   57   21   18                                                       
CONECT   58   18   12                                                       
MASTER        0    0    0    0    0    0    0    0   58    0  130    0
END

View in JSmol

Synonyms

Value	Source
2-Amino-3-[(1-{11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1,.1,.1,.1,.0,.0,]hentetraconta-20,29-dien-29-yl}-2-hydroxyethyl)sulfanyl]propanoate	Generator
2-Amino-3-[(1-{11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1,.1,.1,.1,.0,.0,]hentetraconta-20,29-dien-29-yl}-2-hydroxyethyl)sulphanyl]propanoate	Generator
2-Amino-3-[(1-{11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1,.1,.1,.1,.0,.0,]hentetraconta-20,29-dien-29-yl}-2-hydroxyethyl)sulphanyl]propanoic acid	Generator
2-Amino-3-[(1-{11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]hentetraconta-20,29-dien-29-yl}-2-hydroxyethyl)sulfanyl]propanoate	Generator
2-Amino-3-[(1-{11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]hentetraconta-20,29-dien-29-yl}-2-hydroxyethyl)sulphanyl]propanoate	Generator
2-Amino-3-[(1-{11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]hentetraconta-20,29-dien-29-yl}-2-hydroxyethyl)sulphanyl]propanoic acid	Generator

Chemical Formula

C₄₅H₇₀N₂O₁₀S

Average Mass

831.1200 Da

Monoisotopic Mass

830.47512 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1CC23CC4CCCC5(CCC6(O5)OC(CCC6(C)O)CC(=C)CCCC5=NCC(C)C(C)CC55CCC(=CC5C(O2)C(O3)C1O)C(CO)SCC(N)C(O)=O)O4

InChI Identifier

InChI=1S/C45H70N2O10S/c1-26-8-6-10-36-42(20-27(2)29(4)23-47-36)15-11-30(35(24-48)58-25-34(46)40(50)51)19-33(42)38-39-37(49)28(3)21-44(55-38,56-39)22-32-9-7-13-43(53-32)16-17-45(57-43)41(5,52)14-12-31(18-26)54-45/h19,27-29,31-35,37-39,48-49,52H,1,6-18,20-25,46H2,2-5H3,(H,50,51)

InChI Key

LFJGSGOBUAJRGA-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pteria penguin	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cysteine and derivatives

Alternative Parents

Substituents

Cysteine or derivatives
Alpha-amino acid
Ketal
Azepine
Oxepane
Oxane
Meta-dioxolane
Oxolane
Tertiary alcohol
Amino acid
Ketimine
Secondary alcohol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thioether
Oxacycle
Carboxylic acid
Acetal
Monocarboxylic acid or derivatives
Dialkylthioether
Organoheterocyclic compound
Azacycle
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary alcohol
Primary aliphatic amine
Primary amine
Imine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Amine
Organopnictogen compound
Alcohol
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.39	ALOGPS
logP	3.26	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	1.99	ChemAxon
pKa (Strongest Basic)	9.13	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	182.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	221.56 m³·mol⁻¹	ChemAxon
Polarizability	91.55 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-amino-3-[(1-{11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]hentetraconta-20,29-dien-29-yl}-2-hydroxyethyl)sulfanyl]propanoic acid (NP0294677)

MOL for NP0294677 (2-amino-3-[(1-{11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]hentetraconta-20,29-dien-29-yl}-2-hydroxyethyl)sulfanyl]propanoic acid)

3D MOL for NP0294677 (2-amino-3-[(1-{11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]hentetraconta-20,29-dien-29-yl}-2-hydroxyethyl)sulfanyl]propanoic acid)

3D SDF for NP0294677 (2-amino-3-[(1-{11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]hentetraconta-20,29-dien-29-yl}-2-hydroxyethyl)sulfanyl]propanoic acid)

3D-SDF for NP0294677 (2-amino-3-[(1-{11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]hentetraconta-20,29-dien-29-yl}-2-hydroxyethyl)sulfanyl]propanoic acid)

PDB for NP0294677 (2-amino-3-[(1-{11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]hentetraconta-20,29-dien-29-yl}-2-hydroxyethyl)sulfanyl]propanoic acid)

3D PDB for NP0294677 (2-amino-3-[(1-{11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]hentetraconta-20,29-dien-29-yl}-2-hydroxyethyl)sulfanyl]propanoic acid)

SMILES for NP0294677 (2-amino-3-[(1-{11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]hentetraconta-20,29-dien-29-yl}-2-hydroxyethyl)sulfanyl]propanoic acid)

INCHI for NP0294677 (2-amino-3-[(1-{11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]hentetraconta-20,29-dien-29-yl}-2-hydroxyethyl)sulfanyl]propanoic acid)

Structure for NP0294677 (2-amino-3-[(1-{11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]hentetraconta-20,29-dien-29-yl}-2-hydroxyethyl)sulfanyl]propanoic acid)

3D Structure for NP0294677 (2-amino-3-[(1-{11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]hentetraconta-20,29-dien-29-yl}-2-hydroxyethyl)sulfanyl]propanoic acid)