NP-MRD: Showing NP-Card for ({6-[6,9a,11a-trimethyl-7-(sulfooxy)-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene}amino)(4-methoxyphenyl)acetic acid (NP0162357)

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Record Information

Version

1.0

Created at

2022-09-02 20:43:45 UTC

Updated at

2022-09-02 20:43:45 UTC

NP-MRD ID

NP0162357

Secondary Accession Numbers

None

Natural Product Identification

Common Name

({6-[6,9a,11a-trimethyl-7-(sulfooxy)-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene}amino)(4-methoxyphenyl)acetic acid

Description

2-({1-Hydroxy-3-methyl-2-methylidene-6-[2,6,15-trimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-10-en-14-yl]heptylidene}amino)-2-(4-methoxyphenyl)acetic acid belongs to the class of organic compounds known as glycinated bile acids and derivatives. Glycinated bile acids and derivatives are compounds with a structure characterized by the presence of a glycine linked to a bile acid skeleton. ({6-[6,9a,11a-trimethyl-7-(sulfooxy)-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene}amino)(4-methoxyphenyl)acetic acid is found in Polymastia boletiformis. 2-({1-Hydroxy-3-methyl-2-methylidene-6-[2,6,15-trimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-10-en-14-yl]heptylidene}amino)-2-(4-methoxyphenyl)acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 04121516382D          

 48 52  0  0  0  0            999 V2000
   12.1261    2.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3243    1.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7298    0.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9280    0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3335   -0.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5409   -0.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3427    0.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9372    1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9464   -0.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1538   -0.5883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5593   -1.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7574   -1.9612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7666   -0.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5685   -0.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1722   -1.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3703   -2.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3795   -1.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7851   -1.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3979   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7943   -0.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0299   -0.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889    0.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898    0.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    1.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8424    1.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2310    2.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556    2.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4442    3.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    4.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2687    3.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7047    2.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3161    2.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4915    1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9275    1.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1029    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5388    0.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1502   -0.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3257   -0.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6860   -0.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574    4.1803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2214    4.8807    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7855    5.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9218    5.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5210    4.4448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1445   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9372   -1.8468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5501   -2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 25 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 21 39  1  0  0  0  0
 24 39  1  0  0  0  0
 39 40  1  0  0  0  0
 31 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  2  0  0  0  0
 42 45  1  0  0  0  0
  9 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
M  END

     RDKit          3D

103107  0  0  0  0  0  0  0  0999 V2000
    4.6673   -3.1083    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6163   -2.0352   -0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3782   -0.8611   -0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3269    0.1671   -1.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -0.7471    0.8006 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9365    0.4785    1.0353 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2435    1.2843    2.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2286    0.8099    2.6512 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7298    2.5120    2.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2591    0.1496    1.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4208    0.6963    1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6395    0.3870    1.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7571   -0.4706    2.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9330   -0.8141    3.3953 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1605   -0.2839    2.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5558   -1.0177    3.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3321   -0.7348    2.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7506   -2.0489   -1.9002 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2640   -3.4063   -2.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6513   -0.9908   -1.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   -1.3144   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198   -0.3327   -0.3149 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3258    1.0189   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2526   -0.4247   -1.4381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8071   -1.8343   -1.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0448   -1.5723   -2.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867   -0.3266   -1.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8433    0.0408   -1.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8988   -0.9112   -1.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2189   -0.1637   -2.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3981    0.3485   -0.6064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8032    0.7606   -0.2642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8627   -0.0792   -0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8868    0.7420    1.2663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5972   -0.2960    1.7685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8770   -0.0691    2.7266 S   0  0  0  0  0  6  0  0  0  0  0  0
   -9.9156   -0.8768    3.9842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9291    1.3892    3.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3175   -0.3702    1.9138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5153    0.8986    1.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6658    1.8783    1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4893    1.5470   -0.3524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0012    2.7649   -1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0740    1.3130   -0.8131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0887    1.4004    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6710    1.1752   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4220    0.5137   -1.3757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1982    1.6104   -2.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1039   -4.0139   -0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2693   -3.1352    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2969   -1.5171    1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    1.1268    0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2692    3.1241    1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3588    1.3907    0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5328    0.8527    1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6000   -0.9182    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8422   -0.2544    3.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0365    0.7238    2.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6258   -1.7053    4.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4587   -1.1961    3.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4312   -1.6618   -2.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0900   -4.1460   -2.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588   -3.7406   -1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0783   -1.0915   -2.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1331   -0.0203   -1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5162   -2.3548   -0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1713    1.6576   -1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947    1.5997    0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    0.8903   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2895   -0.2364   -2.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0850   -2.2251   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6982   -2.4296   -2.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7968   -1.4147   -3.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4338    1.6658    1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2292   -1.0777    1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4912    2.4926   -2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3441    0.6182    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1771    0.6771    0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676    2.1985   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418    1.4557   -2.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357    2.6203   -1.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9957    1.4925   -3.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14 13  1  0
 13 12  2  0
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 11 10  2  0
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 17 16  2  0
 10  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  2  0
  3  2  1  0
  2  1  2  3
  2 18  1  0
 18 19  1  0
 18 20  1  0
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 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  6
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  6
 34 35  1  0
 35 36  1  0
 36 39  1  0
 36 37  2  0
 36 38  2  0
  6  7  1  0
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  7  8  2  0
 16 13  1  0
 47 24  1  0
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 44 28  1  0
 42 31  1  0
 15 56  1  0
 15 57  1  0
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 12 55  1  0
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 17 60  1  0
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  5 51  1  0
  1 49  1  0
  1 50  1  0
 18 61  1  6
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 19 64  1  0
 20 65  1  0
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 21 67  1  0
 21 68  1  0
 22 69  1  1
 23 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  6
 25 74  1  0
 25 75  1  0
 26 76  1  0
 26 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  0
 30 81  1  0
 31 82  1  1
 32 83  1  6
 33 84  1  0
 33 85  1  0
 33 86  1  0
 34 87  1  1
 40 89  1  0
 40 90  1  0
 41 91  1  0
 41 92  1  0
 43 93  1  0
 43 94  1  0
 43 95  1  0
 44 96  1  6
 45 97  1  0
 45 98  1  0
 46 99  1  0
 46100  1  0
 48101  1  0
 48102  1  0
 48103  1  0
 39 88  1  0
  9 53  1  0
M  END


  Mrv0541 04121516382D          

 48 52  0  0  0  0            999 V2000
   12.1261    2.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3243    1.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7298    0.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9280    0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3335   -0.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5409   -0.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3427    0.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9372    1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9464   -0.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1538   -0.5883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5593   -1.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7574   -1.9612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7666   -0.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5685   -0.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1722   -1.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3703   -2.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3795   -1.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7851   -1.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3979   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7943   -0.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0299   -0.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889    0.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898    0.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    1.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8424    1.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2310    2.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556    2.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4442    3.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    4.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2687    3.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7047    2.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3161    2.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4915    1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9275    1.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1029    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5388    0.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1502   -0.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3257   -0.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6860   -0.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574    4.1803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2214    4.8807    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7855    5.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9218    5.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5210    4.4448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1445   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9372   -1.8468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5501   -2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 25 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 21 39  1  0  0  0  0
 24 39  1  0  0  0  0
 39 40  1  0  0  0  0
 31 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  2  0  0  0  0
 42 45  1  0  0  0  0
  9 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0162357

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C(NC(=O)C(=C)C(C)CCC(C)C1CCC2=C3CCC4C(C)C(CCC4(C)C3CCC12C)OS(O)(=O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H55NO8S/c1-22(24(3)35(40)39-34(36(41)42)26-10-12-27(46-7)13-11-26)8-9-23(2)29-16-17-31-28-14-15-30-25(4)33(47-48(43,44)45)19-21-38(30,6)32(28)18-20-37(29,31)5/h10-13,22-23,25,29-30,32-34H,3,8-9,14-21H2,1-2,4-7H3,(H,39,40)(H,41,42)(H,43,44,45)

> <INCHI_KEY>
CTLYWHGEOLQVMU-UHFFFAOYSA-N

> <FORMULA>
C38H55NO8S

> <MOLECULAR_WEIGHT>
685.92

> <EXACT_MASS>
685.364838909

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
77.0434470255974

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-methoxyphenyl)-2-{3-methyl-2-methylidene-6-[2,6,15-trimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-10-en-14-yl]heptanamido}acetic acid

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
5.832794061996012

> <ALOGPS_LOGS>
-7.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7258633870261395

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3523023509711107

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2863692802045209

> <JCHEM_POLAR_SURFACE_AREA>
139.23

> <JCHEM_REFRACTIVITY>
184.48120000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.46e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-methoxyphenyl)({3-methyl-2-methylidene-6-[2,6,15-trimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-10-en-14-yl]heptanamido})acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0      22.635   4.241   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      23.005   2.746   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      21.896   1.678   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.266   0.183   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.156  -0.885   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.676  -0.458   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.306   1.037   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.416   2.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.567  -1.525   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      17.087  -1.098   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      15.977  -2.166   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.347  -3.661   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      14.498  -1.739   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.128  -0.244   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.388  -2.807   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.758  -4.302   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.908  -2.380   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.799  -3.447   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.319  -3.020   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.209  -4.088   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.949  -1.525   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.522  -0.946   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.633   0.590   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.128   0.960   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.853   2.318   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.039   3.626   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.765   4.984   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.304   5.035   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.029   6.394   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.215   7.701   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.568   6.445   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.382   5.137   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.657   3.779   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.118   3.728   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.931   2.420   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.392   2.369   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.206   1.062   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.480  -0.296   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.941  -0.347   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.614  -1.733   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      14.294   7.803   0.000  0.00  0.00           O+0
HETATM   42  S   UNK     0      13.480   9.111   0.000  0.00  0.00           S+0
HETATM   43  O   UNK     0      12.666  10.418   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      14.787   9.924   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      12.173   8.297   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      18.936  -3.020   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      20.416  -3.447   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      17.827  -4.088   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   46                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   39                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   39                                                  
CONECT   25   24   26   36                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   41                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   28   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   25   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   21   24   40                                             
CONECT   40   39                                                            
CONECT   41   31   42                                                       
CONECT   42   41   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42                                                            
CONECT   46    9   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

View in JSmol

Synonyms

Value	Source
2-({1-hydroxy-3-methyl-2-methylidene-6-[2,6,15-trimethyl-5-(sulfooxy)tetracyclo[8.7.0.0,.0,]heptadec-10-en-14-yl]heptylidene}amino)-2-(4-methoxyphenyl)acetate	Generator
2-({1-hydroxy-3-methyl-2-methylidene-6-[2,6,15-trimethyl-5-(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadec-10-en-14-yl]heptylidene}amino)-2-(4-methoxyphenyl)acetate	Generator
2-({1-hydroxy-3-methyl-2-methylidene-6-[2,6,15-trimethyl-5-(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadec-10-en-14-yl]heptylidene}amino)-2-(4-methoxyphenyl)acetic acid	Generator
2-({1-hydroxy-3-methyl-2-methylidene-6-[2,6,15-trimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-10-en-14-yl]heptylidene}amino)-2-(4-methoxyphenyl)acetate	Generator
2-({1-hydroxy-3-methyl-2-methylidene-6-[2,6,15-trimethyl-5-(sulphooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-10-en-14-yl]heptylidene}amino)-2-(4-methoxyphenyl)acetate	Generator
2-({1-hydroxy-3-methyl-2-methylidene-6-[2,6,15-trimethyl-5-(sulphooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-10-en-14-yl]heptylidene}amino)-2-(4-methoxyphenyl)acetic acid	Generator

Chemical Formula

C₃₈H₅₅NO₈S

Average Mass

685.9200 Da

Monoisotopic Mass

685.36484 Da

IUPAC Name

2-(4-methoxyphenyl)-2-{3-methyl-2-methylidene-6-[2,6,15-trimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-10-en-14-yl]heptanamido}acetic acid

Traditional Name

(4-methoxyphenyl)({3-methyl-2-methylidene-6-[2,6,15-trimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-10-en-14-yl]heptanamido})acetic acid

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C(NC(=O)C(=C)C(C)CCC(C)C1CCC2=C3CCC4C(C)C(CCC4(C)C3CCC12C)OS(O)(=O)=O)C(O)=O

InChI Identifier

InChI=1S/C38H55NO8S/c1-22(24(3)35(40)39-34(36(41)42)26-10-12-27(46-7)13-11-26)8-9-23(2)29-16-17-31-28-14-15-30-25(4)33(47-48(43,44)45)19-21-38(30,6)32(28)18-20-37(29,31)5/h10-13,22-23,25,29-30,32-34H,3,8-9,14-21H2,1-2,4-7H3,(H,39,40)(H,41,42)(H,43,44,45)

InChI Key

CTLYWHGEOLQVMU-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Polymastia boletiformis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycinated bile acids and derivatives. Glycinated bile acids and derivatives are compounds with a structure characterized by the presence of a glycine linked to a bile acid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Glycinated bile acids and derivatives

Alternative Parents

Substituents

Glycinated bile acid
Ergostane-skeleton
Sulfated steroid skeleton
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
N-acyl-amine
Monocyclic benzene moiety
Fatty acyl
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Sulfuric acid ester
Benzenoid
Fatty amide
Organic sulfuric acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.96	ALOGPS
logP	5.83	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	-0.29	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	139.23 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	184.48 m³·mol⁻¹	ChemAxon
Polarizability	77.04 Å³	ChemAxon
Number of Rings	5	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

74000120

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for ({6-[6,9a,11a-trimethyl-7-(sulfooxy)-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene}amino)(4-methoxyphenyl)acetic acid (NP0162357)

MOL for NP0162357 (({6-[6,9a,11a-trimethyl-7-(sulfooxy)-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene}amino)(4-methoxyphenyl)acetic acid)

3D MOL for NP0162357 (({6-[6,9a,11a-trimethyl-7-(sulfooxy)-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene}amino)(4-methoxyphenyl)acetic acid)

3D SDF for NP0162357 (({6-[6,9a,11a-trimethyl-7-(sulfooxy)-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene}amino)(4-methoxyphenyl)acetic acid)

3D-SDF for NP0162357 (({6-[6,9a,11a-trimethyl-7-(sulfooxy)-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene}amino)(4-methoxyphenyl)acetic acid)

PDB for NP0162357 (({6-[6,9a,11a-trimethyl-7-(sulfooxy)-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene}amino)(4-methoxyphenyl)acetic acid)

3D PDB for NP0162357 (({6-[6,9a,11a-trimethyl-7-(sulfooxy)-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene}amino)(4-methoxyphenyl)acetic acid)

SMILES for NP0162357 (({6-[6,9a,11a-trimethyl-7-(sulfooxy)-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene}amino)(4-methoxyphenyl)acetic acid)

INCHI for NP0162357 (({6-[6,9a,11a-trimethyl-7-(sulfooxy)-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene}amino)(4-methoxyphenyl)acetic acid)

Structure for NP0162357 (({6-[6,9a,11a-trimethyl-7-(sulfooxy)-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene}amino)(4-methoxyphenyl)acetic acid)

3D Structure for NP0162357 (({6-[6,9a,11a-trimethyl-7-(sulfooxy)-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene}amino)(4-methoxyphenyl)acetic acid)