NP-MRD: Showing NP-Card for [(5-{[(1r,3as,7r,8r,9as,11s,11ar)-1-[(2r,5r)-5,6-dihydroxy-6-methylheptan-2-yl]-7,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-1,3-dihydroxy-3-methyl-5-oxopentylidene)amino]acetic acid (NP0288530)

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Record Information

Version

2.0

Created at

2022-09-09 18:15:54 UTC

Updated at

2022-09-09 18:15:54 UTC

NP-MRD ID

NP0288530

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(5-{[(1r,3as,7r,8r,9as,11s,11ar)-1-[(2r,5r)-5,6-dihydroxy-6-methylheptan-2-yl]-7,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-1,3-dihydroxy-3-methyl-5-oxopentylidene)amino]acetic acid

Description

Fasciculic acid E, also known as fasciculate e, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. [(5-{[(1r,3as,7r,8r,9as,11s,11ar)-1-[(2r,5r)-5,6-dihydroxy-6-methylheptan-2-yl]-7,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-1,3-dihydroxy-3-methyl-5-oxopentylidene)amino]acetic acid is found in Hypholoma fasciculare. [(5-{[(1r,3as,7r,8r,9as,11s,11ar)-1-[(2r,5r)-5,6-dihydroxy-6-methylheptan-2-yl]-7,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-1,3-dihydroxy-3-methyl-5-oxopentylidene)amino]acetic acid was first documented in 2018 (PMID: 29458717). Based on a literature review very few articles have been published on Fasciculic acid E.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092220152D          

 49 52  0  0  1  0            999 V2000
    4.9830   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -1.2185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7456   -0.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4474   -2.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5924   -1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2897   -2.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4850    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7114   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3492   -0.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    0.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052   -1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600   -0.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6504   -2.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3173   -1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492   -1.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689   -2.4506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6613   -1.5295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1931   -2.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0052   -2.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5370   -2.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2855   -1.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11  2  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 11 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  6  0  0  0
 17 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  4  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 26 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 23 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 16 49  1  0  0  0  0
M  END

     RDKit          3D

112115  0  0  0  0  0  0  0  0999 V2000
   -4.8585   -2.7668   -0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0987   -1.8503    0.8561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5391   -1.3517    0.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8982   -0.5906   -0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3702   -0.1903   -0.2148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5071    0.6041    0.9258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8180    0.5930   -1.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6582   -0.3158   -2.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2272    1.0830   -1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9974    1.7267   -1.5217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2025   -0.6857    0.9421 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5817    0.1098    2.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2700    0.3764    2.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130    0.3705    1.7457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4863    1.6167    0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8903    0.1761    2.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0906   -0.2406    1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338   -0.8714   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0209   -0.8677   -0.3111 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3674    0.2235   -1.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7423   -0.9015    0.9946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2675   -2.0622    1.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782   -0.0265    1.3606 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8521   -1.1611    2.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    0.0174    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656    0.2965    0.2680 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0261    0.9615   -0.9193 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094    0.4271   -1.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -0.6738   -1.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4259    1.1815   -2.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4913    0.4869   -3.7231 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1156   -0.8667   -4.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7431    1.2882   -4.8618 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8174    0.4664   -2.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8652   -0.2236   -3.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2451    0.2228   -4.9881 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4359   -1.2627   -3.2474 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1438   -1.8381   -1.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7755   -1.0210   -0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4384   -0.0088   -1.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6473   -1.3587    0.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991    1.0845    1.4924 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4595    0.2931    2.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950    1.9623    1.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2462    2.4988    3.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7842    3.1987    1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597    1.3203    2.0716 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9059    1.2401    3.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626    0.4327    3.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7085   -3.5031   -0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8760   -2.2527   -1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9451   -3.3488   -0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0107   -2.4542    1.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7917   -0.7036    1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2589   -2.2026    0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8568   -1.1757   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3584    0.3616   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0181   -1.0732   -0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1153    1.5047    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6368   -0.1818   -3.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8030   -1.3735   -2.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3802    0.0394   -3.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7245    0.9942   -2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8214    0.4722   -0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2665    2.1612   -1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1242    2.1842   -2.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4373   -0.0185    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1236    1.0407    1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1045   -0.4553    3.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2971    1.3649    3.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5296    2.4639    1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5729    1.8703    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4008    1.7019    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1108   -1.9198   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168   -0.3801   -1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2551   -1.7713   -0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1913    0.0531   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261   -2.8418    1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373   -2.6160    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267   -1.8090    2.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813   -1.9835    2.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7213   -1.6766    1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0876   -0.8841    3.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334   -1.0046   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6706    0.7151   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1619   -0.6611    0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8894    2.1343   -2.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0320   -0.8503   -4.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3632   -1.6196   -3.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6413   -1.1387   -5.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3557    2.1835   -4.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1775    1.5235   -2.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7076    0.0538   -1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9539   -0.2055   -5.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0535   -1.9489   -1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5839   -2.8631   -1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3316   -1.0536    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7411    1.7831    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8226   -0.5650    2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4792    3.1844    3.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297    1.6956    4.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1699    3.1100    3.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507    3.5145    0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456    3.9778    1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753    2.9258    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396    1.9836    1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6233    0.8849    4.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6369    2.2941    3.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1726    0.9750    4.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2363   -0.5351    4.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  1
 17 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  6
 31 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  1  0
 39 41  1  0
 39 40  2  0
 26 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 44 47  1  0
 47 48  1  0
 48 49  1  0
 21 11  1  0
 47 23  1  0
 21 14  1  0
 49 16  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  1
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  1
  6 59  1  0
  8 60  1  0
  8 61  1  0
  8 62  1  0
  9 63  1  0
  9 64  1  0
  9 65  1  0
 10 66  1  0
 11 67  1  6
 12 68  1  0
 12 69  1  0
 13 70  1  0
 13 71  1  0
 15 72  1  0
 15 73  1  0
 15 74  1  0
 18 75  1  0
 18 76  1  0
 19 77  1  6
 20 78  1  0
 22 79  1  0
 22 80  1  0
 22 81  1  0
 24 82  1  0
 24 83  1  0
 24 84  1  0
 25 85  1  0
 25 86  1  0
 26 87  1  1
 30 88  1  0
 30 89  1  0
 32 90  1  0
 32 91  1  0
 32 92  1  0
 33 93  1  0
 34 94  1  0
 34 95  1  0
 36 96  1  0
 38 97  1  0
 38 98  1  0
 41 99  1  0
 42100  1  6
 43101  1  0
 45102  1  0
 45103  1  0
 45104  1  0
 46105  1  0
 46106  1  0
 46107  1  0
 47108  1  6
 48109  1  0
 48110  1  0
 49111  1  0
 49112  1  0
M  END


  Mrv1652309092220152D          

 49 52  0  0  1  0            999 V2000
    4.9830   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -1.2185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7456   -0.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4474   -2.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5924   -1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2897   -2.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4850    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7114   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3492   -0.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    0.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052   -1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600   -0.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6504   -2.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3173   -1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492   -1.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689   -2.4506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6613   -1.5295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1931   -2.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0052   -2.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5370   -2.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2855   -1.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11  2  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 11 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  6  0  0  0
 17 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  4  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 26 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 23 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 16 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0288530

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)C[C@@H](OC(=O)CC(C)(O)CC(O)=NCC(O)=O)[C@H](O)C(C)(C)C1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C38H63NO10/c1-21(10-13-27(40)34(4,5)47)22-14-15-37(8)23-11-12-26-33(2,3)32(46)25(17-36(26,7)24(23)16-28(41)38(22,37)9)49-31(45)19-35(6,48)18-29(42)39-20-30(43)44/h21-22,25-28,32,40-41,46-48H,10-20H2,1-9H3,(H,39,42)(H,43,44)/t21-,22-,25-,26?,27-,28+,32+,35?,36-,37+,38+/m1/s1

> <INCHI_KEY>
LILVUFKXDGZLEC-VUSFHJTISA-N

> <FORMULA>
C38H63NO10

> <MOLECULAR_WEIGHT>
693.919

> <EXACT_MASS>
693.445197233

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
77.95128772437586

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(5-{[(2S,4R,5R,11S,14R,15R,16S)-14-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-5,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-4-yl]oxy}-1,3-dihydroxy-3-methyl-5-oxopentylidene)amino]acetic acid

> <JCHEM_LOGP>
2.891069807333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.964867780679749

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5012962221064785

> <JCHEM_PKA_STRONGEST_BASIC>
1.2320763157551415

> <JCHEM_POLAR_SURFACE_AREA>
197.33999999999997

> <JCHEM_REFRACTIVITY>
183.74000000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(5-{[(2S,4R,5R,11S,14R,15R,16S)-14-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-5,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-4-yl]oxy}-1,3-dihydroxy-3-methyl-5-oxopentylidene)amino]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       9.302  -2.907   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.407  -1.269   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.353  -2.485   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.878  -2.275   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      14.458  -0.848   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      14.823  -3.490   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.769  -4.706   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.039  -2.545   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      13.608  -4.436   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.505   2.629   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.928  -2.940   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.652  -1.585   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.168  -1.314   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.691   0.135   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.160  -2.491   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.676  -2.220   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.405  -0.704   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.947  -3.736   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.192  -1.949   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.185  -3.126   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.662  -4.574   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0      -8.701  -2.855   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      -9.694  -4.032   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -11.210  -3.761   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -12.202  -4.939   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -11.733  -2.313   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.521   2.992   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.341   3.664   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    2   12   21                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   21                                             
CONECT   15   14                                                            
CONECT   16   14   17   49                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   11   14   22                                             
CONECT   22   21                                                            
CONECT   23   17   24   25   47                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   42                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   26   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44   23   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   16                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

View in JSmol

Synonyms

Value	Source
Fasciculate e	Generator

Chemical Formula

C₃₈H₆₃NO₁₀

Average Mass

693.9190 Da

Monoisotopic Mass

693.44520 Da

IUPAC Name

2-[(5-{[(2S,4R,5R,11S,14R,15R,16S)-14-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-5,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-4-yl]oxy}-1,3-dihydroxy-3-methyl-5-oxopentylidene)amino]acetic acid

Traditional Name

[(5-{[(2S,4R,5R,11S,14R,15R,16S)-14-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-5,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-4-yl]oxy}-1,3-dihydroxy-3-methyl-5-oxopentylidene)amino]acetic acid

CAS Registry Number

Not Available

SMILES

C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)C[C@@H](OC(=O)CC(C)(O)CC(O)=NCC(O)=O)[C@H](O)C(C)(C)C1CC3

InChI Identifier

InChI=1S/C38H63NO10/c1-21(10-13-27(40)34(4,5)47)22-14-15-37(8)23-11-12-26-33(2,3)32(46)25(17-36(26,7)24(23)16-28(41)38(22,37)9)49-31(45)19-35(6,48)18-29(42)39-20-30(43)44/h21-22,25-28,32,40-41,46-48H,10-20H2,1-9H3,(H,39,42)(H,43,44)/t21-,22-,25-,26?,27-,28+,32+,35?,36-,37+,38+/m1/s1

InChI Key

LILVUFKXDGZLEC-VUSFHJTISA-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
Hypholoma fasciculare	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Tetrahydroxy bile acid, alcohol, or derivatives
25-hydroxysteroid
24-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid ester
14-alpha-methylsteroid
3-beta-hydroxysteroid
Hydroxysteroid
12-hydroxysteroid
3-hydroxysteroid
Steroid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	2.89	ChemAxon
pKa (Strongest Acidic)	3.5	ChemAxon
pKa (Strongest Basic)	1.23	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	197.34 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	183.74 m³·mol⁻¹	ChemAxon
Polarizability	77.95 Å³	ChemAxon
Number of Rings	4	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

78442629

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585822

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jafari T, Alanne AL, Issakainen J, Pihlaja K, Sinkkonen J: Suitability of dried herbarium specimens for NMR metabolomics of mushrooms. A comparison of four species of the genera Kuehneromyces and Hypholoma (Strophariaceae). Fungal Biol. 2018 Feb-Mar;122(2-3):138-146. doi: 10.1016/j.funbio.2017.11.007. Epub 2017 Dec 8. [PubMed:29458717 ]
LOTUS database [Link]

Showing NP-Card for [(5-{[(1r,3as,7r,8r,9as,11s,11ar)-1-[(2r,5r)-5,6-dihydroxy-6-methylheptan-2-yl]-7,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-1,3-dihydroxy-3-methyl-5-oxopentylidene)amino]acetic acid (NP0288530)

MOL for NP0288530 ([(5-{[(1r,3as,7r,8r,9as,11s,11ar)-1-[(2r,5r)-5,6-dihydroxy-6-methylheptan-2-yl]-7,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-1,3-dihydroxy-3-methyl-5-oxopentylidene)amino]acetic acid)

3D MOL for NP0288530 ([(5-{[(1r,3as,7r,8r,9as,11s,11ar)-1-[(2r,5r)-5,6-dihydroxy-6-methylheptan-2-yl]-7,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-1,3-dihydroxy-3-methyl-5-oxopentylidene)amino]acetic acid)

3D SDF for NP0288530 ([(5-{[(1r,3as,7r,8r,9as,11s,11ar)-1-[(2r,5r)-5,6-dihydroxy-6-methylheptan-2-yl]-7,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-1,3-dihydroxy-3-methyl-5-oxopentylidene)amino]acetic acid)

3D-SDF for NP0288530 ([(5-{[(1r,3as,7r,8r,9as,11s,11ar)-1-[(2r,5r)-5,6-dihydroxy-6-methylheptan-2-yl]-7,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-1,3-dihydroxy-3-methyl-5-oxopentylidene)amino]acetic acid)

PDB for NP0288530 ([(5-{[(1r,3as,7r,8r,9as,11s,11ar)-1-[(2r,5r)-5,6-dihydroxy-6-methylheptan-2-yl]-7,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-1,3-dihydroxy-3-methyl-5-oxopentylidene)amino]acetic acid)

3D PDB for NP0288530 ([(5-{[(1r,3as,7r,8r,9as,11s,11ar)-1-[(2r,5r)-5,6-dihydroxy-6-methylheptan-2-yl]-7,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-1,3-dihydroxy-3-methyl-5-oxopentylidene)amino]acetic acid)

SMILES for NP0288530 ([(5-{[(1r,3as,7r,8r,9as,11s,11ar)-1-[(2r,5r)-5,6-dihydroxy-6-methylheptan-2-yl]-7,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-1,3-dihydroxy-3-methyl-5-oxopentylidene)amino]acetic acid)

INCHI for NP0288530 ([(5-{[(1r,3as,7r,8r,9as,11s,11ar)-1-[(2r,5r)-5,6-dihydroxy-6-methylheptan-2-yl]-7,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-1,3-dihydroxy-3-methyl-5-oxopentylidene)amino]acetic acid)

Structure for NP0288530 ([(5-{[(1r,3as,7r,8r,9as,11s,11ar)-1-[(2r,5r)-5,6-dihydroxy-6-methylheptan-2-yl]-7,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-1,3-dihydroxy-3-methyl-5-oxopentylidene)amino]acetic acid)

3D Structure for NP0288530 ([(5-{[(1r,3as,7r,8r,9as,11s,11ar)-1-[(2r,5r)-5,6-dihydroxy-6-methylheptan-2-yl]-7,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-1,3-dihydroxy-3-methyl-5-oxopentylidene)amino]acetic acid)