NP-MRD: Showing NP-Card for (2S,4S,5R)-20-De(1-hydroxypropyl)-6-demethyl-6-ethyl-5-hydroxy-20-(1-hydroxypentyl)-2-methyl-lysocellin (NP0061487)

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Record Information

Version

2.0

Created at

2022-04-28 06:16:01 UTC

Updated at

2022-04-28 06:16:01 UTC

NP-MRD ID

NP0061487

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2S,4S,5R)-20-De(1-hydroxypropyl)-6-demethyl-6-ethyl-5-hydroxy-20-(1-hydroxypentyl)-2-methyl-lysocellin

Description

(2R)-2-[(2S,3S,4R,5R,6R)-5-ethyl-6-[(2R,3R,4R,6S)-6-[(2S,2'R,3'R,4R,5R,5'R)-5'-ethyl-2'-hydroxy-5'-[(1S)-1-hydroxypentyl]-2,3',4-trimethyl-[2,2'-bioxolane]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2,4-dihydroxy-3-methyloxan-2-yl]propanoic acid belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Based on a literature review very few articles have been published on (2R)-2-[(2S,3S,4R,5R,6R)-5-ethyl-6-[(2R,3R,4R,6S)-6-[(2S,2'R,3'R,4R,5R,5'R)-5'-ethyl-2'-hydroxy-5'-[(1S)-1-hydroxypentyl]-2,3',4-trimethyl-[2,2'-bioxolane]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2,4-dihydroxy-3-methyloxan-2-yl]propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208162D          

 49 51  0  0  1  0            999 V2000
   -0.3316    0.6336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7441    1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3316    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4934    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9059    1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4934    0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9684    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3809    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6184    3.4914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2829    4.2451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8959    4.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6104    4.3846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4389    3.5777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1023    5.0470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7096    4.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922    5.4669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5722    6.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3935    6.3497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7211    5.5926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4108    7.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7051    7.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1080    6.7622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1080    7.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8224    6.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5369    6.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2514    6.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9659    6.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    5.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4318    4.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759    4.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604   -0.1909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0888   -0.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1176   -1.4028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7885   -0.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393   -0.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    0.1964    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  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  6  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  1  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  1  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 22 26  1  6  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 20 32  1  6  0  0  0
 16 33  1  6  0  0  0
 14 34  1  6  0  0  0
 12 35  1  0  0  0  0
 35 36  1  0  0  0  0
  9 37  1  6  0  0  0
  8 38  1  1  0  0  0
  7 39  1  1  0  0  0
  4 40  1  1  0  0  0
 40 41  1  0  0  0  0
  3 42  1  6  0  0  0
  2 43  1  1  0  0  0
  1 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 44 48  1  1  0  0  0
  1 49  1  1  0  0  0
M  END

     RDKit          3D

117119  0  0  0  0  0  0  0  0999 V2000
    7.7174    4.9884    2.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7948    3.7480    1.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6758    2.5712    1.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0193    1.2323    1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0311    1.0707    0.6138 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9743    1.9859    0.7150 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4727   -0.3360    0.5654 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6415   -1.2865    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3173   -0.8982   -0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6829   -0.5940    1.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2701   -0.8562    1.3262 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3542    0.1098    2.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3347   -0.6623   -0.1322 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.6609   -1.7625   -0.9296 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2477   -3.1153   -0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643   -1.4142   -2.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5657   -2.1538   -2.9943 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0522   -3.2869   -3.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7928   -2.5717   -1.7937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7192   -2.3544   -1.9452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2318   -3.1714   -3.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0505   -4.6463   -2.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -0.9183   -2.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0280   -0.1800   -1.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2680   -0.2415   -2.4246 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8171    1.1827   -2.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1944    0.0954   -1.3456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5206    0.9016   -0.4007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1646   -0.8376   -0.7563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5354   -2.0249   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0119   -0.1237    0.3124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1531    0.3679    1.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5847    1.3988    2.0393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4365    1.9845    2.5749 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3247    3.0965    3.9766 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7113    0.4502   -1.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3240   -0.9288   -1.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8654   -3.4263   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4099    4.1042    0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953    3.7385    1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1260    2.5729   -0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0596    3.6669    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9696    0.5809    0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5933    1.1664   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1046    0.7099   -2.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0084   -1.3483   -2.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4430   -0.8791   -1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1143   -1.5832   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  6
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  1
 13 49  1  0
 13 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 48  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  1
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 40  1  0
 38 39  2  0
 34 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 49  7  1  0
 48 15  1  0
 45 32  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  3 55  1  0
  3 56  1  0
  4 57  1  0
  4 58  1  0
  5 59  1  6
  6 60  1  0
  8 61  1  0
  8 62  1  0
  9 63  1  0
  9 64  1  0
  9 65  1  0
 10 66  1  0
 10 67  1  0
 11 68  1  6
 12 69  1  0
 12 70  1  0
 12 71  1  0
 14 72  1  0
 16 73  1  0
 16 74  1  0
 16 75  1  0
 17 76  1  0
 17 77  1  0
 18 78  1  6
 19 79  1  0
 19 80  1  0
 19 81  1  0
 20 82  1  1
 21 83  1  1
 22 84  1  0
 22 85  1  0
 23 86  1  0
 23 87  1  0
 23 88  1  0
 26 89  1  6
 27 90  1  0
 27 91  1  0
 27 92  1  0
 28 93  1  6
 29 94  1  0
 30 95  1  6
 31 96  1  0
 31 97  1  0
 31 98  1  0
 32 99  1  1
 35100  1  0
 36101  1  6
 37102  1  0
 37103  1  0
 37104  1  0
 40105  1  0
 41106  1  1
 42107  1  0
 42108  1  0
 42109  1  0
 43110  1  6
 44111  1  0
 45112  1  1
 46113  1  0
 46114  1  0
 47115  1  0
 47116  1  0
 47117  1  0
M  END


  Mrv1652304282208162D          

 49 51  0  0  1  0            999 V2000
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   -0.7441    1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3316    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4934    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9059    1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4934    0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9684    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3809    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6184    3.4914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2829    4.2451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8959    4.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6104    4.3846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4389    3.5777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1023    5.0470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7096    4.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922    5.4669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5722    6.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3935    6.3497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7211    5.5926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4108    7.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7051    7.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1080    6.7622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1080    7.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8224    6.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5369    6.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2514    6.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9659    6.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    5.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4318    4.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759    4.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604   -0.1909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0888   -0.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1176   -1.4028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7885   -0.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393   -0.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    0.1964    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  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  6  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  1  0  0  0
 18 19  1  6  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  1  0  0  0  0
 18 23  1  1  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 22 26  1  6  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 20 32  1  6  0  0  0
 16 33  1  6  0  0  0
 14 34  1  6  0  0  0
 12 35  1  0  0  0  0
 35 36  1  0  0  0  0
  9 37  1  6  0  0  0
  8 38  1  1  0  0  0
  7 39  1  1  0  0  0
  4 40  1  1  0  0  0
 40 41  1  0  0  0  0
  3 42  1  6  0  0  0
  2 43  1  1  0  0  0
  1 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 44 48  1  1  0  0  0
  1 49  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0061487

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC[C@H](O)[C@@]1(CC)C[C@@H](C)[C@@](O)(O1)[C@]1(C)C[C@@H](C)[C@@H](O1)[C@H](CC)C(=O)[C@H](C)[C@H](O)[C@@H](C)[C@H]1O[C@](O)([C@@H](C)C(O)=O)[C@@H](C)[C@H](O)[C@H]1CC

> <INCHI_IDENTIFIER>
InChI=1S/C38H68O11/c1-12-16-17-28(39)36(15-4)19-21(6)38(46,49-36)35(11)18-20(5)32(47-35)26(13-2)30(41)22(7)29(40)23(8)33-27(14-3)31(42)24(9)37(45,48-33)25(10)34(43)44/h20-29,31-33,39-40,42,45-46H,12-19H2,1-11H3,(H,43,44)/t20-,21-,22-,23-,24+,25+,26-,27-,28+,29+,31+,32-,33-,35+,36-,37+,38-/m1/s1

> <INCHI_KEY>
DCJCONCNOXVYKR-RKTICWDSSA-N

> <FORMULA>
C38H68O11

> <MOLECULAR_WEIGHT>
700.951

> <EXACT_MASS>
700.47616301

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
77.56091072987348

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S,3S,4R,5R,6R)-5-ethyl-6-[(2R,3R,4R,6S)-6-[(2S,2'R,3'R,4R,5R,5'R)-5'-ethyl-2'-hydroxy-5'-[(1S)-1-hydroxypentyl]-2,3',4-trimethyl-[2,2'-bioxolane]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2,4-dihydroxy-3-methyloxan-2-yl]propanoic acid

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
6.337238315333334

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.759273603177494

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.256636093095562

> <JCHEM_PKA_STRONGEST_BASIC>
-3.037567296524042

> <JCHEM_POLAR_SURFACE_AREA>
183.21

> <JCHEM_REFRACTIVITY>
184.12170000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S,3S,4R,5R,6R)-5-ethyl-6-[(2R,3R,4R,6S)-6-[(2S,2'R,3'R,4R,5R,5'R)-5'-ethyl-2'-hydroxy-5'-[(1S)-1-hydroxypentyl]-2,3',4-trimethyl-[2,2'-bioxolane]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2,4-dihydroxy-3-methyloxan-2-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -0.619   1.183   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.389   2.516   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.619   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.921   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.691   2.516   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.921   1.183   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.231   2.516   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.541   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.311   5.184   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.541   6.517   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.851   5.184   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.621   6.517   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.995   7.924   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.139   8.955   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.473   8.185   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.153   6.678   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.391   9.421   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.525   8.379   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.065  10.205   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.401  11.708   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.935  11.853   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.546  10.439   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      11.967  13.392   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.650  14.190   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.268  12.623   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.268  14.163   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.602  11.853   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.936  12.623   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.269  11.853   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.603  12.623   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.652   9.593   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.006   8.040   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.488   8.244   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.621   3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.161   3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.311   2.516   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.231   5.184   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.001   1.183   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.691   5.184   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.921   6.517   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.389   5.184   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.929   2.516   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.673  -0.356   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.032  -1.079   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.086  -2.618   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -3.338  -0.263   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.633  -1.172   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.925   0.367   0.000  0.00  0.00           O+0
CONECT    1    2    6   44   49                                             
CONECT    2    1    3   43                                                  
CONECT    3    2    4   42                                                  
CONECT    4    3    5   40                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   39                                                  
CONECT    8    7    9   38                                                  
CONECT    9    8   10   37                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   35                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15   34                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18   33                                             
CONECT   17   16   13                                                       
CONECT   18   16   19   20   23                                             
CONECT   19   18                                                            
CONECT   20   18   21   32                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24   26                                             
CONECT   23   22   18                                                       
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26   22   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   20                                                            
CONECT   33   16                                                            
CONECT   34   14                                                            
CONECT   35   12   36                                                       
CONECT   36   35                                                            
CONECT   37    9                                                            
CONECT   38    8                                                            
CONECT   39    7                                                            
CONECT   40    4   41                                                       
CONECT   41   40                                                            
CONECT   42    3                                                            
CONECT   43    2                                                            
CONECT   44    1   45   48                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   44                                                            
CONECT   49    1                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  102    0
END

View in JSmol

Synonyms

Value	Source
(2R)-2-[(2S,3S,4R,5R,6R)-5-Ethyl-6-[(2R,3R,4R,6S)-6-[(2S,2'r,3'r,4R,5R,5'r)-5'-ethyl-2'-hydroxy-5'-[(1S)-1-hydroxypentyl]-2,3',4-trimethyl-[2,2'-bioxolane]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2,4-dihydroxy-3-methyloxan-2-yl]propanoate	Generator

Chemical Formula

C₃₈H₆₈O₁₁

Average Mass

700.9510 Da

Monoisotopic Mass

700.47616 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCC[C@H](O)[C@@]1(CC)C[C@@H](C)[C@@](O)(O1)[C@]1(C)C[C@@H](C)[C@@H](O1)[C@H](CC)C(=O)[C@H](C)[C@H](O)[C@@H](C)[C@H]1O[C@](O)([C@@H](C)C(O)=O)[C@@H](C)[C@H](O)[C@H]1CC

InChI Identifier

InChI=1S/C38H68O11/c1-12-16-17-28(39)36(15-4)19-21(6)38(46,49-36)35(11)18-20(5)32(47-35)26(13-2)30(41)22(7)29(40)23(8)33-27(14-3)31(42)24(9)37(45,48-33)25(10)34(43)44/h20-29,31-33,39-40,42,45-46H,12-19H2,1-11H3,(H,43,44)/t20-,21-,22-,23-,24+,25+,26-,27-,28+,29+,31+,32-,33-,35+,36-,37+,38-/m1/s1

InChI Key

DCJCONCNOXVYKR-RKTICWDSSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Terpene glycoside
Fatty alcohol
Fatty acyl
Oxane
Beta-hydroxy ketone
Tetrahydrofuran
Secondary alcohol
Ketone
Hemiacetal
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	3.91	ALOGPS
logP	6.34	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.26	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	184.12 m³·mol⁻¹	ChemAxon
Polarizability	77.56 Å³	ChemAxon
Number of Rings	3	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

163103803

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (2S,4S,5R)-20-De(1-hydroxypropyl)-6-demethyl-6-ethyl-5-hydroxy-20-(1-hydroxypentyl)-2-methyl-lysocellin (NP0061487)

MOL for NP0061487 ((2S,4S,5R)-20-De(1-hydroxypropyl)-6-demethyl-6-ethyl-5-hydroxy-20-(1-hydroxypentyl)-2-methyl-lysocellin)

3D MOL for NP0061487 ((2S,4S,5R)-20-De(1-hydroxypropyl)-6-demethyl-6-ethyl-5-hydroxy-20-(1-hydroxypentyl)-2-methyl-lysocellin)

3D SDF for NP0061487 ((2S,4S,5R)-20-De(1-hydroxypropyl)-6-demethyl-6-ethyl-5-hydroxy-20-(1-hydroxypentyl)-2-methyl-lysocellin)

3D-SDF for NP0061487 ((2S,4S,5R)-20-De(1-hydroxypropyl)-6-demethyl-6-ethyl-5-hydroxy-20-(1-hydroxypentyl)-2-methyl-lysocellin)

PDB for NP0061487 ((2S,4S,5R)-20-De(1-hydroxypropyl)-6-demethyl-6-ethyl-5-hydroxy-20-(1-hydroxypentyl)-2-methyl-lysocellin)

3D PDB for NP0061487 ((2S,4S,5R)-20-De(1-hydroxypropyl)-6-demethyl-6-ethyl-5-hydroxy-20-(1-hydroxypentyl)-2-methyl-lysocellin)

SMILES for NP0061487 ((2S,4S,5R)-20-De(1-hydroxypropyl)-6-demethyl-6-ethyl-5-hydroxy-20-(1-hydroxypentyl)-2-methyl-lysocellin)

INCHI for NP0061487 ((2S,4S,5R)-20-De(1-hydroxypropyl)-6-demethyl-6-ethyl-5-hydroxy-20-(1-hydroxypentyl)-2-methyl-lysocellin)

Structure for NP0061487 ((2S,4S,5R)-20-De(1-hydroxypropyl)-6-demethyl-6-ethyl-5-hydroxy-20-(1-hydroxypentyl)-2-methyl-lysocellin)

3D Structure for NP0061487 ((2S,4S,5R)-20-De(1-hydroxypropyl)-6-demethyl-6-ethyl-5-hydroxy-20-(1-hydroxypentyl)-2-methyl-lysocellin)