NP-MRD: Showing NP-Card for 4-[(1r,3r,4r,5r,7s,10s,11s,14r,23s,24r,26s,31r,32r,33s,35r)-4,11-dihydroxy-5,11,23,24,35-pentamethyl-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]-4-oxobutanoic acid (NP0174839)

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Record Information

Version

2.0

Created at

2022-09-03 12:10:28 UTC

Updated at

2022-09-03 12:10:28 UTC

NP-MRD ID

NP0174839

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[(1r,3r,4r,5r,7s,10s,11s,14r,23s,24r,26s,31r,32r,33s,35r)-4,11-dihydroxy-5,11,23,24,35-pentamethyl-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]-4-oxobutanoic acid

Description

4-[(1R,3R,4R,5R,7S,10S,11S,14R,23S,24R,26S,31R,32R,33S,35R)-4,11-dihydroxy-5,11,23,24,35-pentamethyl-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]-4-oxobutanoic acid belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom. 4-[(1r,3r,4r,5r,7s,10s,11s,14r,23s,24r,26s,31r,32r,33s,35r)-4,11-dihydroxy-5,11,23,24,35-pentamethyl-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]-4-oxobutanoic acid is found in Pinna muricata. Based on a literature review very few articles have been published on 4-[(1R,3R,4R,5R,7S,10S,11S,14R,23S,24R,26S,31R,32R,33S,35R)-4,11-dihydroxy-5,11,23,24,35-pentamethyl-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]-4-oxobutanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032214102D          

 56 63  0  0  1  0            999 V2000
    3.0213    0.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261   -0.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0830   -0.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8110   -0.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0695   -1.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359   -1.3078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6002   -1.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6259   -2.6474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9004   -3.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2944   -3.1146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1613   -3.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0964   -2.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5596   -2.1802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1485   -1.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9785   -1.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176   -2.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1384   -2.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4763   -3.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6212   -1.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4419   -1.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9248   -1.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7455   -1.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5868   -0.4475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8303   -3.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9858   -2.9878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6745   -3.8448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7953   -3.9923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5325   -4.8243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6382   -5.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4121   -6.0755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5062   -6.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0792   -5.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9726   -4.6809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2332   -4.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6668   -4.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8075   -4.9911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2265   -4.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3857   -4.4809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5385   -4.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698   -3.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7048   -3.1773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2730   -2.5236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297   -1.6878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3171   -1.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7043   -2.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177   -2.8465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1169   -3.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102   -3.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442   -1.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435   -3.6259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736   -5.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972   -5.9560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4208   -6.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174   -5.7846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0572   -6.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 17 25  2  0  0  0  0
 26 25  1  1  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  1  0  0  0
 29 35  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  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
 42 43  1  0  0  0  0
 44 43  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 42 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  1  0  0  0
 44 50  1  0  0  0  0
  2 50  1  0  0  0  0
 42 51  1  1  0  0  0
 39 51  1  6  0  0  0
 39 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  6  0  0  0
 53 55  1  0  0  0  0
 37 55  1  0  0  0  0
 55 56  1  6  0  0  0
M  END

     RDKit          3D

123130  0  0  0  0  0  0  0  0999 V2000
   -2.8966   -4.7027    2.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954   -3.4448    1.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876   -3.2024    0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -3.0704    0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1048   -1.8091    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -2.2013   -0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525   -3.1933   -1.2864 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6101   -4.0568   -2.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6398   -3.4029   -3.0388 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4573   -3.7328   -4.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386   -1.9076   -2.7561 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2413   -1.2382   -3.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4019   -1.7027   -1.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962   -1.5955   -0.2913 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1103   -2.4679    0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5359   -2.2405    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8628   -0.8152    0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2752   -0.3643    0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0952   -1.2784    1.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7550    0.9857    0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.0414   -0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7736    2.4024   -1.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2859    2.7182   -2.1483 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6940    3.4164   -0.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9075    0.8548   -0.6358 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6191    1.2378   -0.2855 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0647    5.0414   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170    2.8196    0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7391    2.9630   -1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5374    0.8341    1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213    1.1611    2.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6705    0.6599    1.9322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4274   -0.5341    1.3475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6984   -1.6987    1.9526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9014   -1.6671    2.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6883   -0.3965    2.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7855    0.8134    2.8615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4803    1.1034    4.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5802    1.8977    2.4070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5477   -2.4132    2.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7105    1.6066    0.8553 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9083    1.2619   -2.3098 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0795    2.1897   -2.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0003    3.3500   -2.8524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4441   -5.5376    1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3807   -4.9494    3.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4399   -4.0908   -0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429   -2.3327   -0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2415   -3.9509    0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4154   -3.1886    1.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136   -1.3746   -0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0290   -1.1057    0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277   -4.4797   -2.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218   -4.9840   -1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401   -3.7869   -2.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5307   -3.2681   -4.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645   -3.4506   -5.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164   -4.8328   -4.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713   -1.5808   -2.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0843   -0.1362   -3.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3178   -1.5096   -4.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6424   -1.5482   -4.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1055   -0.8248   -1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1214   -2.5654   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881   -2.2170    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8884   -3.5311    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2270   -2.9321    0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7063    1.0981    1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4758    0.7957   -1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1503    0.3534   -0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0270   -0.1722    1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5325    2.2088   -1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5836    1.3562    1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4478   -0.2499    1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475    2.2700    2.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9549    0.6351    3.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5348   -1.7981    3.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6019   -2.5116    2.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
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 55122  1  6
 56123  1  0
M  END


  Mrv1652309032214102D          

 56 63  0  0  1  0            999 V2000
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    3.4343   -0.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5062   -6.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2332   -4.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1698   -3.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7048   -3.1773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2730   -2.5236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3171   -1.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7043   -2.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177   -2.8465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.6102   -3.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6972   -5.9560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5174   -5.7846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
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 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  1  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
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 33 34  1  0  0  0  0
 27 34  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
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 42 47  1  0  0  0  0
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 44 50  1  0  0  0  0
  2 50  1  0  0  0  0
 42 51  1  1  0  0  0
 39 51  1  6  0  0  0
 39 52  1  0  0  0  0
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 53 54  1  6  0  0  0
 53 55  1  0  0  0  0
 37 55  1  0  0  0  0
 55 56  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0174839

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@@H]2O[C@@]3(C1)C[C@H]1O[C@]4(CC[C@@]5(O4)O[C@H](CC[C@]5(C)O)CC(=C)CCCC4=NC[C@@H](C)[C@H](C)C[C@]44CCC(=C[C@H]4[C@H]2O3)C(=O)CCC(O)=O)C[C@@H](C)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C45H67NO10/c1-26-8-7-9-37-42(22-28(3)30(5)25-46-37)15-12-31(34(47)10-11-38(48)49)20-33(42)40-35-19-27(2)21-44(53-35,55-40)24-36-39(50)29(4)23-43(54-36)16-17-45(56-43)41(6,51)14-13-32(18-26)52-45/h20,27-30,32-33,35-36,39-40,50-51H,1,7-19,21-25H2,2-6H3,(H,48,49)/t27-,28-,29-,30-,32-,33+,35+,36-,39-,40-,41+,42+,43+,44-,45+/m1/s1

> <INCHI_KEY>
MRPUCWZEBLNKPU-LZFPAUDISA-N

> <FORMULA>
C45H67NO10

> <MOLECULAR_WEIGHT>
782.028

> <EXACT_MASS>
781.476497361

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
86.63790150395585

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1R,3R,4R,5R,7S,10S,11S,14R,23S,24R,26S,31R,32R,33S,35R)-4,11-dihydroxy-5,11,23,24,35-pentamethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1^{1,33}.1^{3,7}.1^{7,10}.1^{10,14}.0^{20,26}.0^{26,31}]hentetraconta-20,29-dien-29-yl]-4-oxobutanoic acid

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
4.580441426687972

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.07037208329152

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8595176606466097

> <JCHEM_PKA_STRONGEST_BASIC>
6.725770058271933

> <JCHEM_POLAR_SURFACE_AREA>
153.34

> <JCHEM_REFRACTIVITY>
209.74169999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1R,3R,4R,5R,7S,10S,11S,14R,23S,24R,26S,31R,32R,33S,35R)-4,11-dihydroxy-5,11,23,24,35-pentamethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1^{1,33}.1^{3,7}.1^{7,10}.1^{10,14}.0^{20,26}.0^{26,31}]hentetraconta-20,29-dien-29-yl]-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       5.640   0.284   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.411  -1.049   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.889  -0.415   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.488  -0.241   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.847  -1.082   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.330  -2.656   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       9.774  -2.441   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       8.587  -3.428   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.635  -4.942   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.281  -5.675   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.883  -5.814   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.635  -7.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.380  -5.374   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.245  -4.070   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.344  -2.894   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.893  -3.027   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.526  -4.425   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.058  -4.582   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      17.689  -5.987   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      17.960  -3.333   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.492  -3.489   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.393  -2.240   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      21.925  -2.396   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      19.762  -0.835   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      14.617  -5.678   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.040  -5.577   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.459  -7.177   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.818  -7.452   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.327  -9.005   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.525 -10.640   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.969 -11.341   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.145 -12.871   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.214 -10.333   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.015  -8.738   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      11.635  -8.960   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.711  -9.089   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.107  -9.317   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.023  -8.180   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.453  -8.364   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.872  -8.565   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.184  -7.198   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.182  -5.931   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.243  -4.711   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.975  -3.150   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.459  -2.760   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.315  -3.805   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.713  -5.313   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.218  -5.683   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.139  -6.742   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       5.123  -2.014   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       4.561  -6.768   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       4.057  -9.913   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.035 -11.118   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.519 -12.569   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.566 -10.798   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       7.573 -11.963   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   50                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    6   15   26                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   17   26                                                       
CONECT   26   25   14   27                                                  
CONECT   27   26   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   35   36                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   27   35                                                  
CONECT   35   34   29                                                       
CONECT   36   29   37                                                       
CONECT   37   36   38   55                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   51   52                                             
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   47   51                                             
CONECT   43   42   44                                                       
CONECT   44   43   45   50                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   42   48   49                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   44    2                                                       
CONECT   51   42   39                                                       
CONECT   52   39   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   37   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  126    0
END

View in JSmol

Synonyms

Value	Source
4-[(1R,3R,4R,5R,7S,10S,11S,14R,23S,24R,26S,31R,32R,33S,35R)-4,11-Dihydroxy-5,11,23,24,35-pentamethyl-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]-4-oxobutanoate	Generator

Chemical Formula

C₄₅H₆₇NO₁₀

Average Mass

782.0280 Da

Monoisotopic Mass

781.47650 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@@H]2O[C@@]3(C1)C[C@H]1O[C@]4(CC[C@@]5(O4)O[C@H](CC[C@]5(C)O)CC(=C)CCCC4=NC[C@@H](C)[C@H](C)C[C@]44CCC(=C[C@H]4[C@H]2O3)C(=O)CCC(O)=O)C[C@@H](C)[C@H]1O

InChI Identifier

InChI=1S/C45H67NO10/c1-26-8-7-9-37-42(22-28(3)30(5)25-46-37)15-12-31(34(47)10-11-38(48)49)20-33(42)40-35-19-27(2)21-44(53-35,55-40)24-36-39(50)29(4)23-43(54-36)16-17-45(56-43)41(6,51)14-13-32(18-26)52-45/h20,27-30,32-33,35-36,39-40,50-51H,1,7-19,21-25H2,2-6H3,(H,48,49)/t27-,28-,29-,30-,32-,33+,35+,36-,39-,40-,41+,42+,43+,44-,45+/m1/s1

InChI Key

MRPUCWZEBLNKPU-LZFPAUDISA-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
Pinna muricata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Gamma-keto acids and derivatives

Direct Parent

Gamma-keto acids and derivatives

Alternative Parents

Substituents

Gamma-keto acid
Azepine
Heterocyclic fatty acid
Ketal
Hydroxy fatty acid
Oxepane
Short-chain keto acid
Oxane
Fatty acyl
Meta-dioxolane
Tertiary alcohol
Tetrahydrofuran
Ketimine
Ketone
Secondary alcohol
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Acetal
Azacycle
Carboxylic acid
Alcohol
Organic oxide
Organopnictogen compound
Organic oxygen compound
Imine
Organonitrogen compound
Carbonyl group
Organic nitrogen compound
Organooxygen compound
Hydrocarbon derivative
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	3.58	ALOGPS
logP	4.58	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	3.86	ChemAxon
pKa (Strongest Basic)	6.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	153.34 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	209.74 m³·mol⁻¹	ChemAxon
Polarizability	86.64 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	No	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

162975484

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

MOL for NP0174839 (4-[(1r,3r,4r,5r,7s,10s,11s,14r,23s,24r,26s,31r,32r,33s,35r)-4,11-dihydroxy-5,11,23,24,35-pentamethyl-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]-4-oxobutanoic acid)

PDB for NP0174839 (4-[(1r,3r,4r,5r,7s,10s,11s,14r,23s,24r,26s,31r,32r,33s,35r)-4,11-dihydroxy-5,11,23,24,35-pentamethyl-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]-4-oxobutanoic acid)