NP-MRD: Showing NP-Card for (2e,5s)-5-hydroxy-2-methyl-6-[(2r,6s)-6-[(2s,3s,4s,6r,7s,8s,9s,10s,11s)-4,6,8,10-tetrahydroxy-2-methoxy-13-[(2s,4r,6s)-4-methoxy-6-methyloxan-2-yl]-3,7,9,11-tetramethyltridecyl]-5,6-dihydro-2h-pyran-2-yl]hex-2-enoic acid (NP0225664)

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Record Information

Version

2.0

Created at

2022-09-06 04:27:13 UTC

Updated at

2022-09-06 04:27:13 UTC

NP-MRD ID

NP0225664

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e,5s)-5-hydroxy-2-methyl-6-[(2r,6s)-6-[(2s,3s,4s,6r,7s,8s,9s,10s,11s)-4,6,8,10-tetrahydroxy-2-methoxy-13-[(2s,4r,6s)-4-methoxy-6-methyloxan-2-yl]-3,7,9,11-tetramethyltridecyl]-5,6-dihydro-2h-pyran-2-yl]hex-2-enoic acid

Description

Bistheonellic acid B, also known as bistheonellate b, belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. (2e,5s)-5-hydroxy-2-methyl-6-[(2r,6s)-6-[(2s,3s,4s,6r,7s,8s,9s,10s,11s)-4,6,8,10-tetrahydroxy-2-methoxy-13-[(2s,4r,6s)-4-methoxy-6-methyloxan-2-yl]-3,7,9,11-tetramethyltridecyl]-5,6-dihydro-2h-pyran-2-yl]hex-2-enoic acid was first documented in 2015 (PMID: 26375150). Based on a literature review very few articles have been published on Bistheonellic acid B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062206272D          

 48 49  0  0  1  0            999 V2000
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4328   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 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
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  9 20  1  0  0  0  0
  5 20  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 40 48  1  0  0  0  0
M  END

     RDKit          3D

114115  0  0  0  0  0  0  0  0999 V2000
   -4.4763    3.3458    2.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4989    2.8929    1.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0035    1.6135    1.4780 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2782    0.7220    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7796    0.6581    0.0064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0114   -0.2862   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6355    0.3038   -2.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3796    1.3917   -2.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5197    1.9319   -0.8324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4805    1.3274    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9199    1.3433   -0.3054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3656    2.6530   -0.5208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2259    0.4266   -1.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6956    0.5066   -1.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4665   -0.5598   -1.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8055   -1.8271   -1.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8924   -0.4997   -1.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5714   -1.5467   -1.8039 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4805    0.6642   -2.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2643    1.9441   -0.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5097    1.7927    1.7239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4381    2.8546    2.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    0.6549    2.2667 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4333    0.3687    3.5279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632   -0.6179    1.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858   -0.8706    0.3649 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4633   -0.2675   -0.7671 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255   -0.7099    0.3056 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9409    0.6816    0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0399   -1.3748   -0.9186 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6209   -2.7385   -0.8142 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708   -1.4515   -1.3501 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1291   -0.1342   -1.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2511   -2.4331   -0.5472 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6344   -3.7308   -0.6868 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6763   -2.6797   -0.8776 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.6945   -1.6579   -0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6928   -1.4120    0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7176   -0.3680    1.3864 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1108   -0.7656    1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6617    0.2185    0.0163 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9672   -0.0314   -0.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1261   -0.1144   -1.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6105    1.5889    0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1711    1.8825    0.9817 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0316    2.5450    2.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3205    0.8262    0.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8865    4.3354    1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5351    1.2661    2.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9537   -0.3077    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8332    1.1180   -0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5389   -1.2218   -0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9988   -0.6827   -1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5191   -0.1169   -3.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8194    1.8303   -3.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7520    3.0340   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4552    1.8452    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1480    0.2540    0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6453    3.1027    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9440   -0.6003   -1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7036    3.8421    2.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0482    2.4557    3.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759    2.8080    3.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2447    0.9968    2.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1026   -0.2949    3.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606   -1.3212    1.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317   -1.2015    2.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1090   -1.9863    0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9364   -1.3242    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1800   -0.3188   -1.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8247    0.8131   -2.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2175    1.4818    1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0854    2.3209    0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8656    2.6631    0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4967    1.9343    3.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0394    2.7603    2.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4869    3.5111    2.2730 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
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  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
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 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
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 17 19  1  0
 17 18  2  0
  9 20  1  0
  3 21  1  0
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 20  5  1  0
 48 40  1  0
  1 49  1  0
  1 50  1  0
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  3 52  1  1
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  4 54  1  0
  5 55  1  1
  6 56  1  0
  6 57  1  0
  7 58  1  0
  8 59  1  0
  9 60  1  6
 10 61  1  0
 10 62  1  0
 11 63  1  1
 12 64  1  0
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 16 70  1  0
 19 71  1  0
 21 72  1  6
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 22 74  1  0
 22 75  1  0
 23 76  1  1
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 25 78  1  0
 25 79  1  0
 26 80  1  6
 27 81  1  0
 28 82  1  1
 29 83  1  0
 29 84  1  0
 29 85  1  0
 30 86  1  6
 31 87  1  0
 32 88  1  6
 33 89  1  0
 33 90  1  0
 33 91  1  0
 34 92  1  1
 35 93  1  0
 36 94  1  1
 37 95  1  0
 37 96  1  0
 37 97  1  0
 38 98  1  0
 38 99  1  0
 39100  1  0
 39101  1  0
 40102  1  1
 41103  1  0
 41104  1  0
 42105  1  6
 45109  1  0
 45110  1  0
 46111  1  6
 47112  1  0
 47113  1  0
 47114  1  0
 44106  1  0
 44107  1  0
 44108  1  0
M  END


  Mrv1652309062206272D          

 48 49  0  0  1  0            999 V2000
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4328   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 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
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  9 20  1  0  0  0  0
  5 20  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 40 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0225664

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H](C[C@@H]1CC=C[C@@H](C[C@@H](O)C\C=C(/C)C(O)=O)O1)[C@@H](C)[C@@H](O)C[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)CC[C@H]1C[C@@H](C[C@H](C)O1)OC

> <INCHI_IDENTIFIER>
InChI=1S/C37H66O11/c1-21(13-15-30-18-31(45-7)16-23(3)47-30)35(41)26(6)36(42)25(5)33(40)20-32(39)24(4)34(46-8)19-29-11-9-10-28(48-29)17-27(38)14-12-22(2)37(43)44/h9-10,12,21,23-36,38-42H,11,13-20H2,1-8H3,(H,43,44)/b22-12+/t21-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32-,33+,34-,35-,36-/m0/s1

> <INCHI_KEY>
JNBQRGPGWHYMSB-HLAZJGANSA-N

> <FORMULA>
C37H66O11

> <MOLECULAR_WEIGHT>
686.924

> <EXACT_MASS>
686.460512945

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
77.95433128814223

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,5S)-5-hydroxy-2-methyl-6-[(2R,6S)-6-[(2S,3S,4S,6R,7S,8S,9S,10S,11S)-4,6,8,10-tetrahydroxy-2-methoxy-13-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-3,7,9,11-tetramethyltridecyl]-5,6-dihydro-2H-pyran-2-yl]hex-2-enoic acid

> <JCHEM_LOGP>
2.1662979513333336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.03895091411719

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.405910538736792

> <JCHEM_PKA_STRONGEST_BASIC>
-2.750543779481818

> <JCHEM_POLAR_SURFACE_AREA>
175.36999999999998

> <JCHEM_REFRACTIVITY>
186.20630000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E,5S)-5-hydroxy-2-methyl-6-[(2R,6S)-6-[(2S,3S,4S,6R,7S,8S,9S,10S,11S)-4,6,8,10-tetrahydroxy-2-methoxy-13-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-3,7,9,11-tetramethyltridecyl]-5,6-dihydro-2H-pyran-2-yl]hex-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.669 -18.480   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667 -18.480   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.667 -18.480   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.668 -16.170   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.337 -18.480   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      16.004 -18.480   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      18.672 -18.480   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      21.339 -18.480   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      26.674 -16.940   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      28.007 -16.170   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      29.341 -16.940   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      30.675 -16.170   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      30.675 -14.630   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      28.007 -20.790   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      26.674 -18.480   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   20                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    9    5                                                       
CONECT   21    3   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   48                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   40                                                       
MASTER        0    0    0    0    0    0    0    0   48    0   98    0
END

View in JSmol

Synonyms

Value	Source
Bistheonellate b	Generator

Chemical Formula

C₃₇H₆₆O₁₁

Average Mass

686.9240 Da

Monoisotopic Mass

686.46051 Da

IUPAC Name

(2E,5S)-5-hydroxy-2-methyl-6-[(2R,6S)-6-[(2S,3S,4S,6R,7S,8S,9S,10S,11S)-4,6,8,10-tetrahydroxy-2-methoxy-13-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-3,7,9,11-tetramethyltridecyl]-5,6-dihydro-2H-pyran-2-yl]hex-2-enoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H](C[C@@H]1CC=C[C@@H](C[C@@H](O)C\C=C(/C)C(O)=O)O1)[C@@H](C)[C@@H](O)C[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)CC[C@H]1C[C@@H](C[C@H](C)O1)OC

InChI Identifier

InChI=1S/C37H66O11/c1-21(13-15-30-18-31(45-7)16-23(3)47-30)35(41)26(6)36(42)25(5)33(40)20-32(39)24(4)34(46-8)19-29-11-9-10-28(48-29)17-27(38)14-12-22(2)37(43)44/h9-10,12,21,23-36,38-42H,11,13-20H2,1-8H3,(H,43,44)/b22-12+/t21-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32-,33+,34-,35-,36-/m0/s1

InChI Key

JNBQRGPGWHYMSB-HLAZJGANSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Medium-chain hydroxy acid
Medium-chain fatty acid
Branched fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Fatty acyl
Unsaturated fatty acid
Pyran
Fatty acid
Oxane
Secondary alcohol
Oxacycle
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Organic oxide
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
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	2.17	ChemAxon
pKa (Strongest Acidic)	4.41	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.37 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	186.21 m³·mol⁻¹	ChemAxon
Polarizability	77.95 Å³	ChemAxon
Number of Rings	2	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

29216227

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23427315

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shin I, Krische MJ: Formal Synthesis of Premisakinolide A and C(19)-C(32) of Swinholide A via Site-Selective C-H Allylation and Crotylation of Unprotected Diols. Org Lett. 2015 Oct 2;17(19):4686-9. doi: 10.1021/acs.orglett.5b02056. [PubMed:26375150 ]
LOTUS database [Link]

Showing NP-Card for (2e,5s)-5-hydroxy-2-methyl-6-[(2r,6s)-6-[(2s,3s,4s,6r,7s,8s,9s,10s,11s)-4,6,8,10-tetrahydroxy-2-methoxy-13-[(2s,4r,6s)-4-methoxy-6-methyloxan-2-yl]-3,7,9,11-tetramethyltridecyl]-5,6-dihydro-2h-pyran-2-yl]hex-2-enoic acid (NP0225664)

MOL for NP0225664 ((2e,5s)-5-hydroxy-2-methyl-6-[(2r,6s)-6-[(2s,3s,4s,6r,7s,8s,9s,10s,11s)-4,6,8,10-tetrahydroxy-2-methoxy-13-[(2s,4r,6s)-4-methoxy-6-methyloxan-2-yl]-3,7,9,11-tetramethyltridecyl]-5,6-dihydro-2h-pyran-2-yl]hex-2-enoic acid)

3D MOL for NP0225664 ((2e,5s)-5-hydroxy-2-methyl-6-[(2r,6s)-6-[(2s,3s,4s,6r,7s,8s,9s,10s,11s)-4,6,8,10-tetrahydroxy-2-methoxy-13-[(2s,4r,6s)-4-methoxy-6-methyloxan-2-yl]-3,7,9,11-tetramethyltridecyl]-5,6-dihydro-2h-pyran-2-yl]hex-2-enoic acid)

3D SDF for NP0225664 ((2e,5s)-5-hydroxy-2-methyl-6-[(2r,6s)-6-[(2s,3s,4s,6r,7s,8s,9s,10s,11s)-4,6,8,10-tetrahydroxy-2-methoxy-13-[(2s,4r,6s)-4-methoxy-6-methyloxan-2-yl]-3,7,9,11-tetramethyltridecyl]-5,6-dihydro-2h-pyran-2-yl]hex-2-enoic acid)

3D-SDF for NP0225664 ((2e,5s)-5-hydroxy-2-methyl-6-[(2r,6s)-6-[(2s,3s,4s,6r,7s,8s,9s,10s,11s)-4,6,8,10-tetrahydroxy-2-methoxy-13-[(2s,4r,6s)-4-methoxy-6-methyloxan-2-yl]-3,7,9,11-tetramethyltridecyl]-5,6-dihydro-2h-pyran-2-yl]hex-2-enoic acid)

PDB for NP0225664 ((2e,5s)-5-hydroxy-2-methyl-6-[(2r,6s)-6-[(2s,3s,4s,6r,7s,8s,9s,10s,11s)-4,6,8,10-tetrahydroxy-2-methoxy-13-[(2s,4r,6s)-4-methoxy-6-methyloxan-2-yl]-3,7,9,11-tetramethyltridecyl]-5,6-dihydro-2h-pyran-2-yl]hex-2-enoic acid)

3D PDB for NP0225664 ((2e,5s)-5-hydroxy-2-methyl-6-[(2r,6s)-6-[(2s,3s,4s,6r,7s,8s,9s,10s,11s)-4,6,8,10-tetrahydroxy-2-methoxy-13-[(2s,4r,6s)-4-methoxy-6-methyloxan-2-yl]-3,7,9,11-tetramethyltridecyl]-5,6-dihydro-2h-pyran-2-yl]hex-2-enoic acid)

SMILES for NP0225664 ((2e,5s)-5-hydroxy-2-methyl-6-[(2r,6s)-6-[(2s,3s,4s,6r,7s,8s,9s,10s,11s)-4,6,8,10-tetrahydroxy-2-methoxy-13-[(2s,4r,6s)-4-methoxy-6-methyloxan-2-yl]-3,7,9,11-tetramethyltridecyl]-5,6-dihydro-2h-pyran-2-yl]hex-2-enoic acid)

INCHI for NP0225664 ((2e,5s)-5-hydroxy-2-methyl-6-[(2r,6s)-6-[(2s,3s,4s,6r,7s,8s,9s,10s,11s)-4,6,8,10-tetrahydroxy-2-methoxy-13-[(2s,4r,6s)-4-methoxy-6-methyloxan-2-yl]-3,7,9,11-tetramethyltridecyl]-5,6-dihydro-2h-pyran-2-yl]hex-2-enoic acid)

Structure for NP0225664 ((2e,5s)-5-hydroxy-2-methyl-6-[(2r,6s)-6-[(2s,3s,4s,6r,7s,8s,9s,10s,11s)-4,6,8,10-tetrahydroxy-2-methoxy-13-[(2s,4r,6s)-4-methoxy-6-methyloxan-2-yl]-3,7,9,11-tetramethyltridecyl]-5,6-dihydro-2h-pyran-2-yl]hex-2-enoic acid)

3D Structure for NP0225664 ((2e,5s)-5-hydroxy-2-methyl-6-[(2r,6s)-6-[(2s,3s,4s,6r,7s,8s,9s,10s,11s)-4,6,8,10-tetrahydroxy-2-methoxy-13-[(2s,4r,6s)-4-methoxy-6-methyloxan-2-yl]-3,7,9,11-tetramethyltridecyl]-5,6-dihydro-2h-pyran-2-yl]hex-2-enoic acid)