NP-MRD: Showing NP-Card for mimosaside B (NP0030156)

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Record Information

Version

2.0

Created at

2021-06-19 21:35:17 UTC

Updated at

2021-06-29 23:57:58 UTC

NP-MRD ID

NP0030156

Secondary Accession Numbers

None

Natural Product Identification

Common Name

mimosaside B

Provided By

JEOL Database JEOL Logo

Description

Mimosaside B belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. mimosaside B is found in Mimosa hostilis and Mimosa tenuiflora. mimosaside B was first documented in 2006 (Ohsaki, A., et al.). Based on a literature review very few articles have been published on Mimosaside B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123353D          

 87 89  0  0  0  0            999 V2000
    3.5375    0.9510   -1.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513    0.0482   -0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179   -0.1175    0.5269 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1858   -1.5533    0.9061 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2513   -2.5819    0.2285 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3922   -4.0433    0.7861 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0077   -4.0708    2.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151   -4.6248    0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873   -4.9685    0.0586 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4382   -4.8665   -1.4582 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2312   -3.4324   -1.9396 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2439   -2.4147   -1.3488 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6225   -2.6535   -2.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7762   -0.9216   -1.6524 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4833   -0.6237   -3.1505 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6832    0.6696   -3.4097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7678    0.6807   -2.8737 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6399   -0.3592   -3.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3487    2.1058   -3.0215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7560    2.2955   -2.4455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9079    1.7057   -1.1576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3046    2.4528   -0.1031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4962    1.5905    0.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2418    0.5451    1.3433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2520   -0.3082    2.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3353    1.1221    2.2541 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1262    0.0694    2.8193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2370    2.0730    1.4526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1760    2.6631    2.3917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2659    3.2617    1.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1394    3.8304    2.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5031    3.3329    0.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3921    3.1455    0.7450 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7975    3.9952    1.7598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2831    5.1699    1.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962    5.9470    2.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930    5.5412    0.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116    1.5869   -1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5530    1.0857   -2.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8433    0.1438    0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472    0.5666    0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218   -1.6291    1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2316   -1.7467    0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355   -2.2841    0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364   -5.1013    2.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501   -3.5618    2.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365   -3.5939    2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8711   -5.5882    1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370   -4.8200   -0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5532   -3.9673    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507   -6.0132    0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663   -4.7197    0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494   -5.4992   -1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828   -5.2702   -1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878   -3.4440   -3.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2101   -3.1222   -1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4209   -2.0605   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9361   -3.6959   -1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5944   -2.3953   -3.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171   -0.8000   -1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9329   -1.4479   -3.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230   -0.5617   -3.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581    0.8377   -4.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247    1.5233   -2.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510    0.4384   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6615   -0.3577   -3.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2537   -1.3719   -3.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892   -0.1658   -4.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715    2.8024   -2.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3566    2.4043   -4.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233    3.3584   -2.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859    1.8137   -3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080    3.1969   -0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6881   -0.1019    0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4801   -0.7034    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7453   -1.1514    2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7349    0.2900    2.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8829    1.6655    3.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8380    0.5023    3.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8092    1.4790    0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5896    4.5912    3.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0170    4.2980    2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4768    3.0313    3.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0465    3.7556    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723    6.1684    3.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826    5.3778    2.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2934    6.8916    2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
 12 14  1  0  0  0  0
 22 21  1  0  0  0  0
 12 13  1  6  0  0  0
  6  7  1  1  0  0  0
 28 29  1  0  0  0  0
 14  2  1  0  0  0  0
 10  9  1  0  0  0  0
 17 16  1  0  0  0  0
 26 28  1  0  0  0  0
 16 15  1  0  0  0  0
 28 33  1  0  0  0  0
  6  8  1  0  0  0  0
 33 22  1  0  0  0  0
 17 19  1  0  0  0  0
 10 11  1  0  0  0  0
 19 20  1  0  0  0  0
  9  6  1  0  0  0  0
  2  1  2  3  0  0  0
 20 21  1  0  0  0  0
  6  5  1  0  0  0  0
 17 18  1  0  0  0  0
 12 11  1  0  0  0  0
 34 35  1  0  0  0  0
 12  5  1  0  0  0  0
 35 36  1  0  0  0  0
 22 23  1  0  0  0  0
 35 37  2  0  0  0  0
 23 24  1  0  0  0  0
 29 30  1  0  0  0  0
 24 26  1  0  0  0  0
 30 31  1  0  0  0  0
  5  4  1  0  0  0  0
 30 32  2  0  0  0  0
 14 15  1  0  0  0  0
 26 27  1  0  0  0  0
 24 25  1  0  0  0  0
 33 34  1  0  0  0  0
 27 79  1  0  0  0  0
 26 78  1  1  0  0  0
 22 73  1  6  0  0  0
 25 75  1  0  0  0  0
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 25 77  1  0  0  0  0
 24 74  1  6  0  0  0
 33 84  1  6  0  0  0
 28 80  1  6  0  0  0
 10 53  1  0  0  0  0
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  9 51  1  0  0  0  0
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 11 55  1  0  0  0  0
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  5 44  1  1  0  0  0
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  4 43  1  0  0  0  0
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 13 57  1  0  0  0  0
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 31 81  1  0  0  0  0
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M  END

     RDKit          3D

 87 89  0  0  0  0  0  0  0  0999 V2000
    3.5375    0.9510   -1.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513    0.0482   -0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179   -0.1175    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858   -1.5533    0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2513   -2.5819    0.2285 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3922   -4.0433    0.7861 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0077   -4.0708    2.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151   -4.6248    0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873   -4.9685    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4382   -4.8665   -1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312   -3.4324   -1.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439   -2.4147   -1.3488 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6225   -2.6535   -2.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7762   -0.9216   -1.6524 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4833   -0.6237   -3.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832    0.6696   -3.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7678    0.6807   -2.8737 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.7560    2.2955   -2.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079    1.7057   -1.1576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3046    2.4528   -0.1031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4962    1.5905    0.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2418    0.5451    1.3433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2520   -0.3082    2.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3353    1.1221    2.2541 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.2370    2.0730    1.4526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1760    2.6631    2.3917 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5031    3.3329    0.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3828   -5.2702   -1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878   -3.4440   -3.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2101   -3.1222   -1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4209   -2.0605   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9361   -3.6959   -1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5944   -2.3953   -3.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171   -0.8000   -1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9329   -1.4479   -3.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230   -0.5617   -3.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581    0.8377   -4.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247    1.5233   -2.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510    0.4384   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6615   -0.3577   -3.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2537   -1.3719   -3.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892   -0.1658   -4.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715    2.8024   -2.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3566    2.4043   -4.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233    3.3584   -2.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859    1.8137   -3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080    3.1969   -0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6881   -0.1019    0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4801   -0.7034    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7453   -1.1514    2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7349    0.2900    2.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8829    1.6655    3.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8380    0.5023    3.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8092    1.4790    0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5896    4.5912    3.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0170    4.2980    2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4768    3.0313    3.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0465    3.7556    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723    6.1684    3.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826    5.3778    2.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2934    6.8916    2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
  3  2  1  0
 12 14  1  0
 22 21  1  0
 12 13  1  6
  6  7  1  1
 28 29  1  0
 14  2  1  0
 10  9  1  0
 17 16  1  0
 26 28  1  0
 16 15  1  0
 28 33  1  0
  6  8  1  0
 33 22  1  0
 17 19  1  0
 10 11  1  0
 19 20  1  0
  9  6  1  0
  2  1  2  3
 20 21  1  0
  6  5  1  0
 17 18  1  0
 12 11  1  0
 34 35  1  0
 12  5  1  0
 35 36  1  0
 22 23  1  0
 35 37  2  0
 23 24  1  0
 29 30  1  0
 24 26  1  0
 30 31  1  0
  5  4  1  0
 30 32  2  0
 14 15  1  0
 26 27  1  0
 24 25  1  0
 33 34  1  0
 27 79  1  0
 26 78  1  1
 22 73  1  6
 25 75  1  0
 25 76  1  0
 25 77  1  0
 24 74  1  6
 33 84  1  6
 28 80  1  6
 10 53  1  0
 10 54  1  0
  9 51  1  0
  9 52  1  0
 11 55  1  0
 11 56  1  0
  5 44  1  1
  4 42  1  0
  4 43  1  0
  3 40  1  0
  3 41  1  0
 13 57  1  0
 13 58  1  0
 13 59  1  0
  7 45  1  0
  7 46  1  0
  7 47  1  0
 14 60  1  1
 17 65  1  1
 16 63  1  0
 16 64  1  0
 15 61  1  0
 15 62  1  0
  8 48  1  0
  8 49  1  0
  8 50  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
  1 38  1  0
  1 39  1  0
 18 66  1  0
 18 67  1  0
 18 68  1  0
 36 85  1  0
 36 86  1  0
 36 87  1  0
 31 81  1  0
 31 82  1  0
 31 83  1  0
M  END


  Mrv1652306192123353D          

 87 89  0  0  0  0            999 V2000
    3.5375    0.9510   -1.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513    0.0482   -0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179   -0.1175    0.5269 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1858   -1.5533    0.9061 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2513   -2.5819    0.2285 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3922   -4.0433    0.7861 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0077   -4.0708    2.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151   -4.6248    0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873   -4.9685    0.0586 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4382   -4.8665   -1.4582 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2312   -3.4324   -1.9396 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2439   -2.4147   -1.3488 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6225   -2.6535   -2.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7762   -0.9216   -1.6524 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4833   -0.6237   -3.1505 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6832    0.6696   -3.4097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7678    0.6807   -2.8737 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6399   -0.3592   -3.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3487    2.1058   -3.0215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7560    2.2955   -2.4455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9079    1.7057   -1.1576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3046    2.4528   -0.1031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4962    1.5905    0.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2418    0.5451    1.3433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2520   -0.3082    2.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3353    1.1221    2.2541 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1262    0.0694    2.8193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2370    2.0730    1.4526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1760    2.6631    2.3917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2659    3.2617    1.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1394    3.8304    2.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5031    3.3329    0.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3921    3.1455    0.7450 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7975    3.9952    1.7598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2831    5.1699    1.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962    5.9470    2.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930    5.5412    0.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116    1.5869   -1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5530    1.0857   -2.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8433    0.1438    0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472    0.5666    0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218   -1.6291    1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2316   -1.7467    0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355   -2.2841    0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364   -5.1013    2.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501   -3.5618    2.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365   -3.5939    2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8711   -5.5882    1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370   -4.8200   -0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5532   -3.9673    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507   -6.0132    0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663   -4.7197    0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494   -5.4992   -1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828   -5.2702   -1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878   -3.4440   -3.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2101   -3.1222   -1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4209   -2.0605   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9361   -3.6959   -1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5944   -2.3953   -3.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171   -0.8000   -1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9329   -1.4479   -3.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230   -0.5617   -3.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581    0.8377   -4.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247    1.5233   -2.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510    0.4384   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6615   -0.3577   -3.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2537   -1.3719   -3.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892   -0.1658   -4.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715    2.8024   -2.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3566    2.4043   -4.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233    3.3584   -2.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859    1.8137   -3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080    3.1969   -0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6881   -0.1019    0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4801   -0.7034    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7453   -1.1514    2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7349    0.2900    2.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8829    1.6655    3.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8380    0.5023    3.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8092    1.4790    0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5896    4.5912    3.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0170    4.2980    2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4768    3.0313    3.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0465    3.7556    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723    6.1684    3.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826    5.3778    2.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2934    6.8916    2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
 12 14  1  0  0  0  0
 22 21  1  0  0  0  0
 12 13  1  6  0  0  0
  6  7  1  1  0  0  0
 28 29  1  0  0  0  0
 14  2  1  0  0  0  0
 10  9  1  0  0  0  0
 17 16  1  0  0  0  0
 26 28  1  0  0  0  0
 16 15  1  0  0  0  0
 28 33  1  0  0  0  0
  6  8  1  0  0  0  0
 33 22  1  0  0  0  0
 17 19  1  0  0  0  0
 10 11  1  0  0  0  0
 19 20  1  0  0  0  0
  9  6  1  0  0  0  0
  2  1  2  3  0  0  0
 20 21  1  0  0  0  0
  6  5  1  0  0  0  0
 17 18  1  0  0  0  0
 12 11  1  0  0  0  0
 34 35  1  0  0  0  0
 12  5  1  0  0  0  0
 35 36  1  0  0  0  0
 22 23  1  0  0  0  0
 35 37  2  0  0  0  0
 23 24  1  0  0  0  0
 29 30  1  0  0  0  0
 24 26  1  0  0  0  0
 30 31  1  0  0  0  0
  5  4  1  0  0  0  0
 30 32  2  0  0  0  0
 14 15  1  0  0  0  0
 26 27  1  0  0  0  0
 24 25  1  0  0  0  0
 33 34  1  0  0  0  0
 27 79  1  0  0  0  0
 26 78  1  1  0  0  0
 22 73  1  6  0  0  0
 25 75  1  0  0  0  0
 25 76  1  0  0  0  0
 25 77  1  0  0  0  0
 24 74  1  6  0  0  0
 33 84  1  6  0  0  0
 28 80  1  6  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
  5 44  1  1  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
 13 57  1  0  0  0  0
 13 58  1  0  0  0  0
 13 59  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
 14 60  1  1  0  0  0
 17 65  1  1  0  0  0
 16 63  1  0  0  0  0
 16 64  1  0  0  0  0
 15 61  1  0  0  0  0
 15 62  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
 19 69  1  0  0  0  0
 19 70  1  0  0  0  0
 20 71  1  0  0  0  0
 20 72  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
 18 66  1  0  0  0  0
 18 67  1  0  0  0  0
 18 68  1  0  0  0  0
 36 85  1  0  0  0  0
 36 86  1  0  0  0  0
 36 87  1  0  0  0  0
 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
 31 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030156

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@@]([H])(O[C@@]([H])(OC([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]3([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]23C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])OC(=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O7/c1-18(10-12-23-19(2)11-13-24-29(6,7)15-9-16-30(23,24)8)14-17-34-28-27(37-22(5)32)26(36-21(4)31)25(33)20(3)35-28/h18,20,23-28,33H,2,9-17H2,1,3-8H3/t18-,20-,23+,24+,25-,26+,27+,28+,30-/m0/s1

> <INCHI_KEY>
MSXXXXFUZQUDIO-MCKWMAHASA-N

> <FORMULA>
C30H50O7

> <MOLECULAR_WEIGHT>
522.723

> <EXACT_MASS>
522.35565395

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
59.05431876007152

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6S)-2-{[(3S)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpentyl]oxy}-3-(acetyloxy)-5-hydroxy-6-methyloxan-4-yl acetate

> <ALOGPS_LOGP>
5.75

> <JCHEM_LOGP>
5.5673076093333345

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.104958848724955

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6276909995677036

> <JCHEM_POLAR_SURFACE_AREA>
91.29000000000002

> <JCHEM_REFRACTIVITY>
140.53040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.79e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S,6S)-2-{[(3S)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl]oxy}-3-(acetyloxy)-5-hydroxy-6-methyloxan-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 89  0  0  0  0  0  0  0  0999 V2000
    3.5375    0.9510   -1.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       3.538   0.951  -1.582  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.751   0.048  -0.971  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.818  -0.118   0.527  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.186  -1.553   0.906  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.251  -2.582   0.229  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.392  -4.043   0.786  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.008  -4.071   2.290  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.815  -4.625   0.696  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.387  -4.968   0.059  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.438  -4.867  -1.458  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.231  -3.432  -1.940  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.244  -2.415  -1.349  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.623  -2.654  -2.013  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.776  -0.922  -1.652  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.483  -0.624  -3.151  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.683   0.670  -3.410  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.768   0.681  -2.874  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.640  -0.359  -3.582  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.349   2.106  -3.022  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.756   2.296  -2.446  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.908   1.706  -1.158  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.305   2.453  -0.103  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.496   1.591   0.711  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.242   0.545   1.343  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.252  -0.308   2.130  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.335   1.122   2.254  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.126   0.069   2.819  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.237   2.073   1.453  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.176   2.663   2.392  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.266   3.262   1.840  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.139   3.830   2.915  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.503   3.333   0.644  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.392   3.146   0.745  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.797   3.995   1.760  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.283   5.170   1.309  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.696   5.947   2.446  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.293   5.541   0.144  0.00  0.00           O+0
HETATM   38  H   UNK     0       4.212   1.587  -1.015  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.553   1.086  -2.657  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.843   0.144   0.957  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.547   0.567   0.977  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.122  -1.629   1.996  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.232  -1.747   0.644  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.236  -2.284   0.539  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.936  -5.101   2.659  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.750  -3.562   2.913  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.036  -3.594   2.463  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.871  -5.588   1.218  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.137  -4.820  -0.326  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.553  -3.967   1.166  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.551  -6.013   0.353  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.366  -4.720   0.380  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.649  -5.499  -1.883  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.383  -5.270  -1.836  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.288  -3.444  -3.034  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.210  -3.122  -1.681  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.421  -2.061  -1.560  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.936  -3.696  -1.981  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.594  -2.395  -3.078  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.817  -0.800  -1.132  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.933  -1.448  -3.608  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.423  -0.562  -3.712  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.658   0.838  -4.495  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.225   1.523  -2.989  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.751   0.438  -1.807  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.662  -0.358  -3.191  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.254  -1.372  -3.435  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.689  -0.166  -4.659  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.672   2.802  -2.512  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.357   2.404  -4.077  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.023   3.358  -2.410  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.486   1.814  -3.104  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.608   3.197  -0.499  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.688  -0.102   0.577  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.480  -0.703   1.462  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.745  -1.151   2.623  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.735   0.290   2.889  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.883   1.666   3.093  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.838   0.502   3.325  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.809   1.479   0.727  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.590   4.591   3.475  0.00  0.00           H+0
HETATM   82  H   UNK     0      -8.017   4.298   2.459  0.00  0.00           H+0
HETATM   83  H   UNK     0      -7.477   3.031   3.580  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.046   3.756   0.111  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.472   6.168   3.183  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.883   5.378   2.902  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.293   6.892   2.070  0.00  0.00           H+0
CONECT    1    2   38   39                                                  
CONECT    2    3   14    1                                                  
CONECT    3    4    2   40   41                                             
CONECT    4    3    5   42   43                                             
CONECT    5    6   12    4   44                                             
CONECT    6    7    8    9    5                                             
CONECT    7    6   45   46   47                                             
CONECT    8    6   48   49   50                                             
CONECT    9   10    6   51   52                                             
CONECT   10    9   11   53   54                                             
CONECT   11   10   12   55   56                                             
CONECT   12   14   13   11    5                                             
CONECT   13   12   57   58   59                                             
CONECT   14   12    2   15   60                                             
CONECT   15   16   14   61   62                                             
CONECT   16   17   15   63   64                                             
CONECT   17   16   19   18   65                                             
CONECT   18   17   66   67   68                                             
CONECT   19   17   20   69   70                                             
CONECT   20   19   21   71   72                                             
CONECT   21   22   20                                                       
CONECT   22   21   33   23   73                                             
CONECT   23   22   24                                                       
CONECT   24   23   26   25   74                                             
CONECT   25   24   75   76   77                                             
CONECT   26   28   24   27   78                                             
CONECT   27   26   79                                                       
CONECT   28   29   26   33   80                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30   81   82   83                                             
CONECT   32   30                                                            
CONECT   33   28   22   34   84                                             
CONECT   34   35   33                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35   85   86   87                                             
CONECT   37   35                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   11                                                            
CONECT   57   13                                                            
CONECT   58   13                                                            
CONECT   59   13                                                            
CONECT   60   14                                                            
CONECT   61   15                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   16                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   18                                                            
CONECT   68   18                                                            
CONECT   69   19                                                            
CONECT   70   19                                                            
CONECT   71   20                                                            
CONECT   72   20                                                            
CONECT   73   22                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   25                                                            
CONECT   77   25                                                            
CONECT   78   26                                                            
CONECT   79   27                                                            
CONECT   80   28                                                            
CONECT   81   31                                                            
CONECT   82   31                                                            
CONECT   83   31                                                            
CONECT   84   33                                                            
CONECT   85   36                                                            
CONECT   86   36                                                            
CONECT   87   36                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  178    0
END

RDKit          3D

87 89  0  0  0  0  0  0  0  0999 V2000
    3.5375    0.9510   -1.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513    0.0482   -0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179   -0.1175    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858   -1.5533    0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4833   -0.6237   -3.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 83  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₀O₇

Average Mass

522.7230 Da

Monoisotopic Mass

522.35565 Da

IUPAC Name

(2R,3R,4R,5S,6S)-2-{[(3S)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpentyl]oxy}-3-(acetyloxy)-5-hydroxy-6-methyloxan-4-yl acetate

Traditional Name

(2R,3R,4R,5S,6S)-2-{[(3S)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl]oxy}-3-(acetyloxy)-5-hydroxy-6-methyloxan-4-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@@]([H])(O[C@@]([H])(OC([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]3([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]23C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])OC(=O)C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H50O7/c1-18(10-12-23-19(2)11-13-24-29(6,7)15-9-16-30(23,24)8)14-17-34-28-27(37-22(5)32)26(36-21(4)31)25(33)20(3)35-28/h18,20,23-28,33H,2,9-17H2,1,3-8H3/t18-,20-,23+,24+,25-,26+,27+,28+,30-/m0/s1

InChI Key

MSXXXXFUZQUDIO-MCKWMAHASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Mimosa hostilis	JEOL database	Ohsaki, A., et al, Chem. Pharm. Bull. 54, 1728 (2006)
Mimosa tenuiflora	LOTUS Database	35616633

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
Labdane diterpenoid
Diterpenoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Dicarboxylic acid or derivatives
Fatty acyl
Oxane
Monosaccharide
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.75	ALOGPS
logP	5.57	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	13.1	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	91.29 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	140.53 m³·mol⁻¹	ChemAxon
Polarizability	59.05 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

101427306

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ohsaki, A., et al. (2006). Ohsaki, A., et al, Chem. Pharm. Bull. 54, 1728 (2006). Chem. Pharm. Bull..

Showing NP-Card for mimosaside B (NP0030156)

MOL for NP0030156 (mimosaside B)

3D MOL for NP0030156 (mimosaside B)

3D SDF for NP0030156 (mimosaside B)

3D-SDF for NP0030156 (mimosaside B)

PDB for NP0030156 (mimosaside B)

3D PDB for NP0030156 (mimosaside B)

SMILES for NP0030156 (mimosaside B)

INCHI for NP0030156 (mimosaside B)

Structure for NP0030156 (mimosaside B)

3D Structure for NP0030156 (mimosaside B)