NP-MRD: Showing NP-Card for spongidine D (NP0029094)

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Record Information

Version

2.0

Created at

2021-06-19 20:48:06 UTC

Updated at

2021-06-29 23:56:15 UTC

NP-MRD ID

NP0029094

Secondary Accession Numbers

None

Natural Product Identification

Common Name

spongidine D

Provided By

JEOL Database JEOL Logo

Description

spongidine D is found in Spongia and Spongia sp.. spongidine D was first documented in 2000 (De Marino, S., et al.). Based on a literature review very few articles have been published on hydrogen trioxo({2-[(1R,10R,11S,16S)-1,11,15,15-tetramethyl-5-azatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]Octadeca-2,4,6-trien-5-ium-5-yl]ethyl})-λ⁶-sulfanuide.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122483D          

 64 67  0  0  0  0            999 V2000
   -4.1530   -1.6700   -2.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8493   -1.7962   -0.9127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0881   -1.2339   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7310   -3.2865   -0.5091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4339   -3.9496   -0.9492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1989   -3.1773   -0.4826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1829   -1.6747   -0.9024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9294   -1.6160   -2.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523   -1.0421   -0.4516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5713    0.4776   -0.6921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4511    1.1816    0.0795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0247    0.6541   -0.2294 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4134    1.1895   -1.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188    1.2283    0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440    2.5563    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086    3.0760    2.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9492    2.3160    2.4723 N   0  3  0  0  0  4  0  0  0  0  0  0
    3.9605    2.8836    3.4038 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2677    3.2045    2.7112 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0304    4.5506    1.5866 S   0  0  2  0  0  6  0  0  0  0  0  0
    4.4048    5.6309    2.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4765    4.0203    0.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5737    4.9131    1.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    1.0305    2.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122    0.4612    1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972   -0.9865    0.8194 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3786   -1.4758   -0.2968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0426   -0.9170   -0.0998 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1319   -2.1061   -2.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323   -2.1928   -3.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1848   -0.6232   -2.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9691   -1.8642   -0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3492   -0.2266   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9189   -1.1943    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5784   -3.8577   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983   -3.3717    0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274   -4.0768   -2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3939   -4.9634   -0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437   -3.2519    0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3162   -3.6960   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923   -0.7503   -2.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374   -1.5959   -2.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3161   -2.4917   -2.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657   -1.1496    0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5147    0.9102   -0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5061    0.7174   -1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279    2.2544   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6547    1.0736    1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578    2.2866   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4121    0.8449   -1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752    0.9245   -2.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1439    3.2166    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8587    4.1058    2.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5198    3.7557    3.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    2.1242    4.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0052    3.5259    3.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6676    2.3567    2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6810    5.2580    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    0.4583    2.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119   -1.5914    1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3379   -1.1602    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958   -2.5691   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7927   -1.1806   -1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828   -1.1199    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0
  7  6  1  0  0  0  0
  2  1  1  6  0  0  0
  7  9  1  0  0  0  0
 28 27  1  0  0  0  0
 25 14  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 25 26  1  0  0  0  0
 15 16  2  0  0  0  0
 26 27  1  0  0  0  0
 16 17  1  0  0  0  0
  5  4  1  0  0  0  0
 17 24  2  0  0  0  0
 24 25  1  0  0  0  0
  5  6  1  0  0  0  0
 17 18  1  0  0  0  0
  4  2  1  0  0  0  0
 18 19  1  0  0  0  0
  7  8  1  6  0  0  0
 19 20  1  0  0  0  0
  7 28  1  0  0  0  0
  2  3  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  6  0  0  0
 10 11  1  0  0  0  0
 20 21  2  0  0  0  0
 11 12  1  0  0  0  0
 20 23  1  6  0  0  0
 28 12  1  0  0  0  0
 20 22  2  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  9 44  1  1  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 28 64  1  1  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
 15 52  1  0  0  0  0
 16 53  1  0  0  0  0
 24 59  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 23 58  1  0  0  0  0
M  CHG  1  17   1
M  END

     RDKit          3D

 64 67  0  0  0  0  0  0  0  0999 V2000
   -4.1530   -1.6700   -2.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8493   -1.7962   -0.9127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0881   -1.2339   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7310   -3.2865   -0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4339   -3.9496   -0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1989   -3.1773   -0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1829   -1.6747   -0.9024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9294   -1.6160   -2.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523   -1.0421   -0.4516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5713    0.4776   -0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511    1.1816    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0247    0.6541   -0.2294 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4134    1.1895   -1.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188    1.2283    0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440    2.5563    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086    3.0760    2.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9492    2.3160    2.4723 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.9605    2.8836    3.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2677    3.2045    2.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0304    4.5506    1.5866 S   0  0  2  0  0  6  0  0  0  0  0  0
    4.4048    5.6309    2.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4765    4.0203    0.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5737    4.9131    1.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    1.0305    2.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122    0.4612    1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972   -0.9865    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -1.4758   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426   -0.9170   -0.0998 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1319   -2.1061   -2.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323   -2.1928   -3.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1848   -0.6232   -2.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9691   -1.8642   -0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3492   -0.2266   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9189   -1.1943    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5784   -3.8577   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983   -3.3717    0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274   -4.0768   -2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3939   -4.9634   -0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437   -3.2519    0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3162   -3.6960   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923   -0.7503   -2.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374   -1.5959   -2.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3161   -2.4917   -2.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5147    0.9102   -0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5061    0.7174   -1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279    2.2544   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6547    1.0736    1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578    2.2866   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4121    0.8449   -1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752    0.9245   -2.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1439    3.2166    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8587    4.1058    2.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5198    3.7557    3.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    2.1242    4.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0052    3.5259    3.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6676    2.3567    2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6810    5.2580    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    0.4583    2.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119   -1.5914    1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3379   -1.1602    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958   -2.5691   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7927   -1.1806   -1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828   -1.1199    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0
  7  6  1  0
  2  1  1  6
  7  9  1  0
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  5  6  1  0
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  4  2  1  0
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  7  8  1  6
 19 20  1  0
  7 28  1  0
  2  3  1  0
  9 10  1  0
 12 13  1  6
 10 11  1  0
 20 21  2  0
 11 12  1  0
 20 23  1  6
 28 12  1  0
 20 22  2  0
  5 37  1  0
  5 38  1  0
  4 35  1  0
  4 36  1  0
  6 39  1  0
  6 40  1  0
  9 44  1  1
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 28 64  1  1
 26 60  1  0
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  8 41  1  0
  8 42  1  0
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  1 29  1  0
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 15 52  1  0
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 24 59  1  0
 18 54  1  0
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  3 32  1  0
  3 33  1  0
  3 34  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
 23 58  1  0
M  CHG  1  17   1
M  END


  Mrv1652306192122483D          

 64 67  0  0  0  0            999 V2000
   -4.1530   -1.6700   -2.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8493   -1.7962   -0.9127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0881   -1.2339   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7310   -3.2865   -0.5091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4339   -3.9496   -0.9492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1989   -3.1773   -0.4826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1829   -1.6747   -0.9024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9294   -1.6160   -2.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523   -1.0421   -0.4516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5713    0.4776   -0.6921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4511    1.1816    0.0795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0247    0.6541   -0.2294 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.0188    1.2283    0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 58  1  0  0  0  0
M  CHG  1  17   1
M  END
> <DATABASE_ID>
NP0029094

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[S](=O)(=O)C([H])([H])C([H])([H])[N+]1=C([H])C2=C(C([H])=C1[H])[C@]1(C([H])([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@]3(C([H])([H])[H])[C@@]1([H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H35NO3S/c1-21(2)10-5-11-23(4)19(21)8-12-22(3)18-9-13-24(14-15-28(25,26)27)16-17(18)6-7-20(22)23/h9,13,16,19-20H,5-8,10-12,14-15H2,1-4H3/p+1/t19-,20-,22-,23-/m0/s1

> <INCHI_KEY>
FVJKDVMYGYXUKD-SQOUVECCSA-O

> <FORMULA>
C23H36NO3S

> <MOLECULAR_WEIGHT>
406.6

> <EXACT_MASS>
406.241041617

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
46.16353484527002

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,10R,11S,16S)-1,11,15,15-tetramethyl-5-(2-sulfoethyl)-5-azatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-2(7),3,5-trien-5-ium

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
0.47080963686158905

> <ALOGPS_LOGS>
-7.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3133995866460006

> <JCHEM_POLAR_SURFACE_AREA>
58.25

> <JCHEM_REFRACTIVITY>
113.19289999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,10R,11S,16S)-1,11,15,15-tetramethyl-5-(2-sulfoethyl)-5-azatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-2(7),3,5-trien-5-ium

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 64 67  0  0  0  0  0  0  0  0999 V2000
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 13 49  1  0
 13 50  1  0
 13 51  1  0
 23 58  1  0
M  CHG  1  17   1
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      -4.153  -1.670  -2.417  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.849  -1.796  -0.913  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.088  -1.234  -0.167  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.731  -3.287  -0.509  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.434  -3.950  -0.949  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.199  -3.177  -0.483  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.183  -1.675  -0.902  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.929  -1.616  -2.427  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.552  -1.042  -0.452  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.571   0.478  -0.692  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.451   1.182   0.080  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.025   0.654  -0.229  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.413   1.190  -1.615  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.019   1.228   0.766  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.944   2.556   1.208  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.909   3.076   2.063  0.00  0.00           C+0
HETATM   17  N   UNK     0       2.949   2.316   2.472  0.00  0.00           N+1
HETATM   18  C   UNK     0       3.961   2.884   3.404  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.268   3.204   2.711  0.00  0.00           C+0
HETATM   20  S   UNK     0       5.030   4.551   1.587  0.00  0.00           S+0
HETATM   21  O   UNK     0       4.405   5.631   2.308  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.476   4.020   0.365  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.574   4.913   1.314  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.053   1.030   2.066  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.112   0.461   1.200  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.297  -0.987   0.819  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.379  -1.476  -0.297  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.043  -0.917  -0.100  0.00  0.00           C+0
HETATM   29  H   UNK     0      -5.132  -2.106  -2.651  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.432  -2.193  -3.045  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.185  -0.623  -2.735  0.00  0.00           H+0
HETATM   32  H   UNK     0      -5.969  -1.864  -0.338  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.349  -0.227  -0.507  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.919  -1.194   0.915  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.578  -3.858  -0.910  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.798  -3.372   0.584  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.427  -4.077  -2.036  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.394  -4.963  -0.532  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.144  -3.252   0.612  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.316  -3.696  -0.874  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.392  -0.750  -2.902  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.137  -1.596  -2.665  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.316  -2.492  -2.953  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.566  -1.150   0.647  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.515   0.910  -0.344  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.506   0.717  -1.757  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.528   2.254  -0.137  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.655   1.074   1.154  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.458   2.287  -1.616  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.412   0.845  -1.901  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.275   0.925  -2.415  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.144   3.217   0.880  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.859   4.106   2.409  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.520   3.756   3.899  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.118   2.124   4.179  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.005   3.526   3.453  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.668   2.357   2.148  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.681   5.258   0.399  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.898   0.458   2.442  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.112  -1.591   1.717  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.338  -1.160   0.519  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.396  -2.569  -0.282  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.793  -1.181  -1.266  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.283  -1.120   0.959  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    9    1    4    3                                             
CONECT    3    2   32   33   34                                             
CONECT    4    5    2   35   36                                             
CONECT    5    4    6   37   38                                             
CONECT    6    7    5   39   40                                             
CONECT    7    6    9    8   28                                             
CONECT    8    7   41   42   43                                             
CONECT    9    2    7   10   44                                             
CONECT   10    9   11   45   46                                             
CONECT   11   10   12   47   48                                             
CONECT   12   14   13   11   28                                             
CONECT   13   12   49   50   51                                             
CONECT   14   25   12   15                                                  
CONECT   15   14   16   52                                                  
CONECT   16   15   17   53                                                  
CONECT   17   16   24   18                                                  
CONECT   18   17   19   54   55                                             
CONECT   19   18   20   56   57                                             
CONECT   20   19   21   23   22                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   58                                                       
CONECT   24   17   25   59                                                  
CONECT   25   14   26   24                                                  
CONECT   26   25   27   60   61                                             
CONECT   27   28   26   62   63                                             
CONECT   28   27    7   12   64                                             
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    3                                                            
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35    4                                                            
CONECT   36    4                                                            
CONECT   37    5                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    6                                                            
CONECT   41    8                                                            
CONECT   42    8                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   23                                                            
CONECT   59   24                                                            
CONECT   60   26                                                            
CONECT   61   26                                                            
CONECT   62   27                                                            
CONECT   63   27                                                            
CONECT   64   28                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  134    0
END

RDKit          3D

64 67  0  0  0  0  0  0  0  0999 V2000
   -4.1530   -1.6700   -2.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8493   -1.7962   -0.9127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0881   -1.2339   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7310   -3.2865   -0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4339   -3.9496   -0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1989   -3.1773   -0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1829   -1.6747   -0.9024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9294   -1.6160   -2.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523   -1.0421   -0.4516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5713    0.4776   -0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511    1.1816    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0247    0.6541   -0.2294 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4134    1.1895   -1.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188    1.2283    0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440    2.5563    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086    3.0760    2.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9492    2.3160    2.4723 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.9605    2.8836    3.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2677    3.2045    2.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0304    4.5506    1.5866 S   0  0  2  0  0  6  0  0  0  0  0  0
    4.4048    5.6309    2.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4765    4.0203    0.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5737    4.9131    1.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    1.0305    2.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122    0.4612    1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972   -0.9865    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -1.4758   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426   -0.9170   -0.0998 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1319   -2.1061   -2.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323   -2.1928   -3.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1848   -0.6232   -2.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9691   -1.8642   -0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3492   -0.2266   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9189   -1.1943    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5784   -3.8577   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983   -3.3717    0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274   -4.0768   -2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3939   -4.9634   -0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437   -3.2519    0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3162   -3.6960   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923   -0.7503   -2.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374   -1.5959   -2.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3161   -2.4917   -2.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657   -1.1496    0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5147    0.9102   -0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5061    0.7174   -1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279    2.2544   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6547    1.0736    1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578    2.2866   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4121    0.8449   -1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752    0.9245   -2.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1439    3.2166    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8587    4.1058    2.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5198    3.7557    3.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    2.1242    4.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0052    3.5259    3.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6676    2.3567    2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6810    5.2580    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    0.4583    2.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119   -1.5914    1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3379   -1.1602    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958   -2.5691   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7927   -1.1806   -1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828   -1.1199    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0
  7  6  1  0
  2  1  1  6
  7  9  1  0
 28 27  1  0
 25 14  2  0
 12 14  1  0
 14 15  1  0
 25 26  1  0
 15 16  2  0
 26 27  1  0
 16 17  1  0
  5  4  1  0
 17 24  2  0
 24 25  1  0
  5  6  1  0
 17 18  1  0
  4  2  1  0
 18 19  1  0
  7  8  1  6
 19 20  1  0
  7 28  1  0
  2  3  1  0
  9 10  1  0
 12 13  1  6
 10 11  1  0
 20 21  2  0
 11 12  1  0
 20 23  1  6
 28 12  1  0
 20 22  2  0
  5 37  1  0
  5 38  1  0
  4 35  1  0
  4 36  1  0
  6 39  1  0
  6 40  1  0
  9 44  1  1
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 28 64  1  1
 26 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 15 52  1  0
 16 53  1  0
 24 59  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
 23 58  1  0
M  CHG  1  17   1
M  END

View in JSmol

Synonyms

Value	Source
Hydrogen trioxo({2-[(1R,10R,11S,16S)-1,11,15,15-tetramethyl-5-azatetracyclo[8.8.0.0,.0,]octadeca-2,4,6-trien-5-ium-5-yl]ethyl})--sulphanuide	Generator

Chemical Formula

C₂₃H₃₆NO₃S

Average Mass

406.6000 Da

Monoisotopic Mass

406.24104 Da

IUPAC Name

(1R,10R,11S,16S)-1,11,15,15-tetramethyl-5-(2-sulfoethyl)-5-azatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-2(7),3,5-trien-5-ium

Traditional Name

(1R,10R,11S,16S)-1,11,15,15-tetramethyl-5-(2-sulfoethyl)-5-azatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-2(7),3,5-trien-5-ium

CAS Registry Number

Not Available

SMILES

[H]O[S](=O)(=O)C([H])([H])C([H])([H])[N+]1=C([H])C2=C(C([H])=C1[H])[C@]1(C([H])([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@]3(C([H])([H])[H])[C@@]1([H])C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C23H35NO3S/c1-21(2)10-5-11-23(4)19(21)8-12-22(3)18-9-13-24(14-15-28(25,26)27)16-17(18)6-7-20(22)23/h9,13,16,19-20H,5-8,10-12,14-15H2,1-4H3/p+1/t19-,20-,22-,23-/m0/s1

InChI Key

FVJKDVMYGYXUKD-SQOUVECCSA-O

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Spongia	JEOL database	De Marino, S., et al, J. Nat. Prod. 63, 322 (2000)
Spongia sp.	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridinium derivatives. Pyridinium derivatives are compounds containing a pyridinium ring, which is the cationic form of pyridine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinium derivatives

Direct Parent

Pyridinium derivatives

Alternative Parents

Substituents

Pyridinium
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organosulfur compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic cation
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	0.12	ALOGPS
logP	0.47	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	58.25 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	113.19 m³·mol⁻¹	ChemAxon
Polarizability	46.16 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

10235485

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101805850

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

De Marino, S., et al. (2000). De Marino, S., et al, J. Nat. Prod. 63, 322 (2000). J. Nat. Prod..

Showing NP-Card for spongidine D (NP0029094)

MOL for NP0029094 (spongidine D)

3D MOL for NP0029094 (spongidine D)

3D SDF for NP0029094 (spongidine D)

3D-SDF for NP0029094 (spongidine D)

PDB for NP0029094 (spongidine D)

3D PDB for NP0029094 (spongidine D)

SMILES for NP0029094 (spongidine D)

INCHI for NP0029094 (spongidine D)

Structure for NP0029094 (spongidine D)

3D Structure for NP0029094 (spongidine D)