NP-MRD: Showing NP-Card for (+)-Adociasulfate 9 (NP0082769)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-29 03:51:29 UTC

Updated at

2022-04-29 03:51:29 UTC

NP-MRD ID

NP0082769

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Adociasulfate 9

Description

[(1R,2R,5S,7R,8R,11S,12R,15R,16S,24S)-8,19-dihydroxy-2,7,11,15,24-pentamethyl-7-(4-methylpent-3-en-1-yl)-6-oxahexacyclo[13.11.0.0²,¹².0⁵,¹¹.0¹⁶,²⁴.0¹⁸,²³]Hexacosa-18,20,22-trien-22-yl]oxidanesulfonic acid belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. (+)-Adociasulfate 9 is found in Adocia aculeata. Based on a literature review very few articles have been published on [(1R,2R,5S,7R,8R,11S,12R,15R,16S,24S)-8,19-dihydroxy-2,7,11,15,24-pentamethyl-7-(4-methylpent-3-en-1-yl)-6-oxahexacyclo[13.11.0.0²,¹².0⁵,¹¹.0¹⁶,²⁴.0¹⁸,²³]Hexacosa-18,20,22-trien-22-yl]oxidanesulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292205512D          

 44 49  0  0  1  0            999 V2000
    4.3433    1.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8992    1.0626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2794    0.3304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1036    0.2935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5476    0.9889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1674    1.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3461    0.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3955   -0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276   -0.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1335   -0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8219    0.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7724    0.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0345    1.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9851    2.0595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6735    2.5141    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3620    2.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2189    3.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1281    1.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1829   -1.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353   -0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0112   -0.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6310    0.4042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0751    1.0995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6949    1.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707    1.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267    1.1733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8069    0.4411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4714   -0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6730   -0.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128   -0.0256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0120    0.7991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6172    1.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8359    0.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2853    1.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1092    1.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5586    2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3825    2.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842    2.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5313    1.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194   -0.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2406   -0.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5191    1.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6595   -0.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 10 19  1  0  0  0  0
  5 20  1  1  0  0  0
  3 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 23 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
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 33  1  0  0  0  0
 32 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 32 40  1  6  0  0  0
 31 41  1  1  0  0  0
 28 42  1  1  0  0  0
 24 43  1  1  0  0  0
  3 44  1  1  0  0  0
M  END

     RDKit          3D

 98103  0  0  0  0  0  0  0  0999 V2000
    6.4865    3.3495    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8839    2.1626    1.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1835    2.2616    2.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9780    0.9704    0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7072    0.7443   -0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6643   -0.2495   -0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647   -0.0386   -0.4729 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7652    1.2496   -1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735   -1.1402   -1.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238   -1.0517   -1.0261 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6557   -1.2794   -2.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2189   -0.7776   -2.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647   -1.6027   -1.3049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7654   -2.9378   -1.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -1.6904    0.0143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7103   -2.5479    0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180   -1.8631    1.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7886   -1.5199   -0.0842 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4257   -2.8371   -0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8853   -0.6128    0.3078 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2829   -1.1715    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0072    0.1108    0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1825    0.3890    1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8932   -0.7394    1.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6399    1.6713    1.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8898    2.7168    1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6980    2.4891    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9948    3.6085   -0.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8937    4.4188    0.9067 S   0  0  2  0  0  6  0  0  0  0  0  0
   -2.6767    4.7825    0.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4953    3.6498    2.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6739    5.8579    1.3748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2741    1.1958    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1079    0.6005   -0.5337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5139    0.3410   -1.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8438    1.3731   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429    0.5448   -1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9230   -0.9102   -1.1401 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5768   -2.0045   -0.0170 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8298   -3.4538   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586   -1.7203    1.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336   -0.3308    1.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607   -0.1092    0.9958 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9569   -1.1012    1.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5623    4.2347    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1153    3.4736   -0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4317    3.2719    0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2574    1.9268    3.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4891    3.2764    3.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0019    1.5247    2.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2879    0.1261    1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7229    0.3868   -1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5214    1.7134   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0147   -1.3024   -0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5721   -0.3076   -2.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3546    1.8884   -0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    1.1797   -1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5713    1.8566   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8427   -0.0539   -0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531   -2.2847   -2.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1735   -0.6083   -3.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2421   -0.9169   -3.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2972    0.2763   -2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5589   -3.8115   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1109   -3.0688   -2.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7948   -2.9333   -2.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543   -0.6522    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8749   -3.5810    0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040   -2.6155    1.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6655   -2.5346    1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8684   -0.9313    1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283   -3.6964   -0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2130   -3.0597    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9591   -2.7953   -1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7465   -0.2072    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4940   -1.8169    1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6378   -1.5812   -0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7592   -0.5439    2.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5708    1.8478    2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1994    3.7595    1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1606    6.2247    0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4258    0.9615   -2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7733   -0.6773   -2.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7334    0.7875   -2.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6130    1.5876    0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9354    2.3390   -0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168    0.9369   -2.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136    0.8908   -0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4330   -1.1585   -2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8620   -3.7046    0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461   -4.0598    0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352   -3.7154   -1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7148   -2.0933    2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1975   -2.3603    1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8443   -0.1993    2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433    0.4805    1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4543    0.8480    1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7030   -1.3261    2.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 38  1  0
 38 37  1  0
 37 36  1  0
 36 34  1  0
 34 35  1  6
 34 20  1  0
 20 21  1  0
 21 22  1  0
 22 33  2  0
 33 27  1  0
 27 28  1  0
 29 28  1  6
 29 32  1  0
 29 30  2  0
 29 31  2  0
 27 26  2  0
 26 25  1  0
 25 23  2  0
 23 24  1  0
 20 18  1  0
 18 19  1  6
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 39  1  0
 39 40  1  6
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43  7  1  0
 39 10  1  0
 15 13  1  0
 18 38  1  0
 33 34  1  0
 23 22  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  8 56  1  0
  8 57  1  0
  8 58  1  0
 10 59  1  1
 11 60  1  0
 11 61  1  0
 12 62  1  0
 12 63  1  0
 14 64  1  0
 14 65  1  0
 14 66  1  0
 38 89  1  6
 37 87  1  0
 37 88  1  0
 36 85  1  0
 36 86  1  0
 35 82  1  0
 35 83  1  0
 35 84  1  0
 20 75  1  1
 21 76  1  0
 21 77  1  0
 32 81  1  0
 26 80  1  0
 25 79  1  0
 24 78  1  0
 19 72  1  0
 19 73  1  0
 19 74  1  0
 17 70  1  0
 17 71  1  0
 16 68  1  0
 16 69  1  0
 15 67  1  1
 40 90  1  0
 40 91  1  0
 40 92  1  0
 41 93  1  0
 41 94  1  0
 42 95  1  0
 42 96  1  0
 43 97  1  1
 44 98  1  0
M  END


  Mrv1652304292205512D          

 44 49  0  0  1  0            999 V2000
    4.3433    1.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8992    1.0626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2794    0.3304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1036    0.2935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5476    0.9889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1674    1.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3461    0.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3955   -0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276   -0.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1335   -0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8219    0.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7724    0.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0345    1.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9851    2.0595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6735    2.5141    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3620    2.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2189    3.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1281    1.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1829   -1.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353   -0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0112   -0.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6310    0.4042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0751    1.0995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6949    1.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707    1.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267    1.1733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8069    0.4411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4714   -0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6730   -0.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128   -0.0256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0120    0.7991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6172    1.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8359    0.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2853    1.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1092    1.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5586    2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3825    2.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842    2.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5313    1.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194   -0.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2406   -0.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5191    1.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6595   -0.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 10 19  1  0  0  0  0
  5 20  1  1  0  0  0
  3 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 23 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
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 33  1  0  0  0  0
 32 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 32 40  1  6  0  0  0
 31 41  1  1  0  0  0
 28 42  1  1  0  0  0
 24 43  1  1  0  0  0
  3 44  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0082769

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC[C@@]1(C)O[C@H]2CC[C@]3(C)[C@@H]4CC[C@@]5(C)[C@@H](CC6=C5C(OS(O)(=O)=O)=CC=C6O)[C@]4(C)CC[C@H]3[C@]2(C)CC[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O7S/c1-22(2)9-8-16-36(7)29(38)14-19-34(5)27-12-17-33(4)26(32(27,3)20-15-30(34)42-36)13-18-35(6)28(33)21-23-24(37)10-11-25(31(23)35)43-44(39,40)41/h9-11,26-30,37-38H,8,12-21H2,1-7H3,(H,39,40,41)/t26-,27+,28-,29+,30-,32+,33+,34-,35-,36+/m0/s1

> <INCHI_KEY>
BIDYQFHHOZSRAF-WKNHKYNASA-N

> <FORMULA>
C36H54O7S

> <MOLECULAR_WEIGHT>
630.88

> <EXACT_MASS>
630.359025253

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
71.99005643221543

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2R,5S,7R,8R,11S,12R,15R,16S,24S)-8,19-dihydroxy-2,7,11,15,24-pentamethyl-7-(4-methylpent-3-en-1-yl)-6-oxahexacyclo[13.11.0.0^{2,12}.0^{5,11}.0^{16,24}.0^{18,23}]hexacosa-18(23),19,21-trien-22-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
5.938457482487924

> <ALOGPS_LOGS>
-6.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.822081252481224

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7083662416955843

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2356969125513526

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
172.71400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R,5S,7R,8R,11S,12R,15R,16S,24S)-8,19-dihydroxy-2,7,11,15,24-pentamethyl-7-(4-methylpent-3-en-1-yl)-6-oxahexacyclo[13.11.0.0^{2,12}.0^{5,11}.0^{16,24}.0^{18,23}]hexacosa-18(23),19,21-trien-22-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       8.107   3.281   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.279   1.984   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.988   0.617   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.527   0.548   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.355   1.846   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.646   3.213   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.846   1.459   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.938  -0.079   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.505  -0.641   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.316  -0.767   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.601   0.081   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.509   1.619   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.131   2.307   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.039   3.844   0.000  0.00  0.00           O+0
HETATM   15  S   UNK     0      14.324   4.693   0.000  0.00  0.00           S+0
HETATM   16  O   UNK     0      15.609   5.542   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      13.475   5.978   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      15.172   3.408   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      13.408  -2.304   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.315   3.050   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.159  -0.681   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.621  -0.612   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.911   0.755   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.740   2.052   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.031   3.419   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.492   3.488   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.663   2.190   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.373   0.823   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.747  -0.584   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.256  -0.971   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.024  -0.048   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.022   1.492   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.152   2.488   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.560   1.411   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.399   2.702   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.937   2.621   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.776   3.913   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.314   3.832   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.077   5.285   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.992   2.688   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.343  -0.757   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.183  -0.487   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.569   3.350   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.698  -0.750   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   24                                                  
CONECT    3    2    4   21   44                                             
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7   20                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    7   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15                                                            
CONECT   19   10                                                            
CONECT   20    5                                                            
CONECT   21    3   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23    2   25   43                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   23   29   42                                             
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   41                                                  
CONECT   32   31   33   34   40                                             
CONECT   33   32   27                                                       
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   32                                                            
CONECT   41   31                                                            
CONECT   42   28                                                            
CONECT   43   24                                                            
CONECT   44    3                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

View in JSmol

Synonyms

Value	Source
[(1R,2R,5S,7R,8R,11S,12R,15R,16S,24S)-8,19-Dihydroxy-2,7,11,15,24-pentamethyl-7-(4-methylpent-3-en-1-yl)-6-oxahexacyclo[13.11.0.0,.0,.0,.0,]hexacosa-18,20,22-trien-22-yl]oxidanesulfonate	Generator
[(1R,2R,5S,7R,8R,11S,12R,15R,16S,24S)-8,19-Dihydroxy-2,7,11,15,24-pentamethyl-7-(4-methylpent-3-en-1-yl)-6-oxahexacyclo[13.11.0.0,.0,.0,.0,]hexacosa-18,20,22-trien-22-yl]oxidanesulphonate	Generator
[(1R,2R,5S,7R,8R,11S,12R,15R,16S,24S)-8,19-Dihydroxy-2,7,11,15,24-pentamethyl-7-(4-methylpent-3-en-1-yl)-6-oxahexacyclo[13.11.0.0,.0,.0,.0,]hexacosa-18,20,22-trien-22-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₃₆H₅₄O₇S

Average Mass

630.8800 Da

Monoisotopic Mass

630.35903 Da

IUPAC Name

[(1R,2R,5S,7R,8R,11S,12R,15R,16S,24S)-8,19-dihydroxy-2,7,11,15,24-pentamethyl-7-(4-methylpent-3-en-1-yl)-6-oxahexacyclo[13.11.0.0^{2,12}.0^{5,11}.0^{16,24}.0^{18,23}]hexacosa-18(23),19,21-trien-22-yl]oxidanesulfonic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CCC[C@@]1(C)O[C@H]2CC[C@]3(C)[C@@H]4CC[C@@]5(C)[C@@H](CC6=C5C(OS(O)(=O)=O)=CC=C6O)[C@]4(C)CC[C@H]3[C@]2(C)CC[C@H]1O

InChI Identifier

InChI=1S/C36H54O7S/c1-22(2)9-8-16-36(7)29(38)14-19-34(5)27-12-17-33(4)26(32(27,3)20-15-30(34)42-36)13-18-35(6)28(33)21-23-24(37)10-11-25(31(23)35)43-44(39,40)41/h9-11,26-30,37-38H,8,12-21H2,1-7H3,(H,39,40,41)/t26-,27+,28-,29+,30-,32+,33+,34-,35-,36+/m0/s1

InChI Key

BIDYQFHHOZSRAF-WKNHKYNASA-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

Species Name	Source	Reference
Adocia aculeata	Animalia	KNApSAcK

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
Fluorene
Arylsulfate
Indane
1-hydroxy-2-unsubstituted benzenoid
Oxepane
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.14	ALOGPS
logP	5.94	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	172.71 m³·mol⁻¹	ChemAxon
Polarizability	71.99 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163103518

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Adociasulfate 9 (NP0082769)

MOL for NP0082769 ((+)-Adociasulfate 9)

3D MOL for NP0082769 ((+)-Adociasulfate 9)

3D SDF for NP0082769 ((+)-Adociasulfate 9)

3D-SDF for NP0082769 ((+)-Adociasulfate 9)

PDB for NP0082769 ((+)-Adociasulfate 9)

3D PDB for NP0082769 ((+)-Adociasulfate 9)

SMILES for NP0082769 ((+)-Adociasulfate 9)

INCHI for NP0082769 ((+)-Adociasulfate 9)

Structure for NP0082769 ((+)-Adociasulfate 9)

3D Structure for NP0082769 ((+)-Adociasulfate 9)