NP-MRD: Showing NP-Card for Synallactoside A1 (NP0080908)

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Record Information

Version

2.0

Created at

2022-04-29 01:53:00 UTC

Updated at

2022-04-29 01:53:00 UTC

NP-MRD ID

NP0080908

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Synallactoside A1

Description

(2S)-1-[(2S,5S,6S,9S,12S,13R,16S,18R)-16-{[(2S,3R,4S,5S)-3-{[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]Icos-1(20)-en-6-yl]-4-methylpent-4-en-2-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Synallactoside A1 is found in Synallactes nozawai. Based on a literature review very few articles have been published on (2S)-1-[(2S,5S,6S,9S,12S,13R,16S,18R)-16-{[(2S,3R,4S,5S)-3-{[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]Icos-1(20)-en-6-yl]-4-methylpent-4-en-2-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203532D          

 77 85  0  0  1  0            999 V2000
   15.1365    4.5485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6331    3.8897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3108    3.1302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4919    3.0296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9954    3.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3177    4.4479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8211    5.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1434    5.8661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1697    2.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3508    2.1695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8543    2.8284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1765    3.5878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0354    2.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7131    1.9683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2097    1.3095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0285    1.4101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5251    0.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8874    0.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0686    0.4494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7463   -0.3101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2428   -0.9689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9274   -0.4107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4309    0.2482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7532    1.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5720    1.1082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8943    1.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6120    0.1475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1155    0.8064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2966    0.7057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8001    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1224    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9412    2.2246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4378    1.5658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2566    1.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2635    2.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9744   -0.0537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1555   -0.1543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6590    0.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178   -0.3556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0144   -1.0144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8332   -0.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5810   -1.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6921   -1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8733   -1.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3767   -1.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990   -0.4562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2024    0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836    0.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613   -0.6574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5579   -1.3162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0847   -1.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958   -1.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813   -0.9261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7847   -0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2579    0.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468    0.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057    0.6640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732   -0.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6442   -0.2774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6500    0.5476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615    0.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557    1.7901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7789    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3557   -0.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3499   -1.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325   -1.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614   -1.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590    0.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828   -2.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0213    0.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6052   -1.1701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8073    2.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4519    3.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9485    3.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4588    5.3079    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  4  9  1  6  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  1  0  0  0
 15 18  1  6  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  6  0  0  0
 23 27  1  6  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  6  0  0  0
 32 35  1  6  0  0  0
 29 36  1  6  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 41 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 48 47  1  1  0  0  0
 40 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 47 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 55 54  1  6  0  0  0
 51 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 51 58  1  6  0  0  0
 58 59  2  0  0  0  0
 56 60  1  6  0  0  0
 60 61  1  0  0  0  0
 61 62  1  6  0  0  0
 62 63  1  0  0  0  0
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 63 65  1  0  0  0  0
 61 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 67 69  1  0  0  0  0
 56 70  1  1  0  0  0
 52 71  1  1  0  0  0
 40 72  1  6  0  0  0
 22 73  1  1  0  0  0
  3 74  1  1  0  0  0
  2 75  1  6  0  0  0
 75 76  1  0  0  0  0
  1 77  1  1  0  0  0
M  END

     RDKit          3D

163171  0  0  0  0  0  0  0  0999 V2000
   12.8376    3.8071   -1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0316    2.7964   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5536    3.0273    1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6675    1.5365   -0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0450    0.2474   -0.2873 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7920   -0.2662   -0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4748    0.3662   -0.6149 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3996    1.6028   -1.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9950    0.5602    0.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8228   -0.2243    0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6823   -0.6797    2.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1787   -0.1995   -0.4119 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5153    1.0316   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2149    1.1540    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6282   -0.1439    0.4990 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9583   -1.2683   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0445   -2.1161   -0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5928   -1.9897   -0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3657   -0.4865   -0.3590 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9575   -0.0408   -0.4396 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1181   -1.1744   -1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8628    1.0120   -1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3420    0.5189    0.7808 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5061   -0.3760    1.3877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031   -0.0516    1.5288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9826    0.0776    2.9525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3110   -0.0820    3.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730   -1.5561    3.3035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4861   -2.1257    4.5602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8128   -2.2222    2.2526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5573   -2.5111    2.7896 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0030   -0.7679    0.8918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5425   -1.2423   -0.3025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8506   -0.1183   -1.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1621   -0.1036   -1.5537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2352    1.2271   -2.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0791   -0.0203   -0.3982 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4145   -0.1158   -0.5951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1873    0.9489   -0.2566 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9370    0.5254    0.8829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3515    1.6422    1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0092    2.6670    0.7134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2248    3.8056    0.5800 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3692    2.0553   -0.6312 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3953    1.1115   -0.4747 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5663    1.4666   -1.1288 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.5140    1.7093   -0.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8841    0.5950    0.5734 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.0094    0.2996    1.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5160   -0.8650    2.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0946   -0.6331   -0.2640 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.2399   -1.3231    0.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3384   -0.1301   -1.6928 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.7547   -1.1437   -2.5222 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0175   -0.7800   -3.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0014    0.4407   -2.1407 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.0910    0.9681   -3.4224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2049    1.3788   -1.2767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6773    2.2727   -2.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7264   -1.0210    0.6985 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8454   -1.6024    1.2714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7647   -2.0252    0.0987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3001   -2.8214   -0.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927    1.1944    1.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7093    1.3238    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292203532D          

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   -0.6500    0.5476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615    0.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557    1.7901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7789    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3557   -0.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3499   -1.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325   -1.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614   -1.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590    0.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828   -2.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0213    0.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6052   -1.1701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8073    2.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4519    3.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9485    3.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4588    5.3079    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  4  9  1  6  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  1  0  0  0
 15 18  1  6  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  6  0  0  0
 23 27  1  6  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  6  0  0  0
 32 35  1  6  0  0  0
 29 36  1  6  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 41 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 48 47  1  1  0  0  0
 40 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 47 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 55 54  1  6  0  0  0
 51 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 51 58  1  6  0  0  0
 58 59  2  0  0  0  0
 56 60  1  6  0  0  0
 60 61  1  0  0  0  0
 61 62  1  6  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  1  0  0  0  0
 61 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 67 69  1  0  0  0  0
 56 70  1  1  0  0  0
 52 71  1  1  0  0  0
 40 72  1  6  0  0  0
 22 73  1  1  0  0  0
  3 74  1  1  0  0  0
  2 75  1  6  0  0  0
 75 76  1  0  0  0  0
  1 77  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0080908

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)CO[C@@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)CO[C@H]4O[C@H]4CC[C@]5(C)[C@@H]6CC[C@]78[C@H](CC[C@@]7(C)C6=CC[C@H]5C4(C)C)[C@](C)(C[C@H](CC(C)=C)OC(C)=O)OC8=O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C55H86O22/c1-24(2)19-27(71-26(4)57)20-54(9)34-14-17-53(8)29-11-12-33-51(5,6)35(15-16-52(33,7)28(29)13-18-55(34,53)50(66)77-54)73-49-45(36(60)30(58)22-69-49)76-47-39(63)38(62)42(25(3)70-47)74-46-40(64)43(31(59)23-68-46)75-48-41(65)44(67-10)37(61)32(21-56)72-48/h11,25,27-28,30-49,56,58-65H,1,12-23H2,2-10H3/t25-,27+,28-,30+,31-,32-,33+,34-,35+,36+,37-,38+,39-,40-,41-,42-,43+,44+,45-,46+,47+,48+,49+,52-,53+,54+,55-/m1/s1

> <INCHI_KEY>
IAKMGUDFKFAMST-VKORYBMOSA-N

> <FORMULA>
C55H86O22

> <MOLECULAR_WEIGHT>
1099.271

> <EXACT_MASS>
1098.561074409

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
163

> <JCHEM_AVERAGE_POLARIZABILITY>
117.31705916122168

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2S,5S,6S,9S,12S,13R,16S,18R)-16-{[(2S,3R,4S,5S)-3-{[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-1(20)-en-6-yl]-4-methylpent-4-en-2-yl acetate

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
1.1981971636666684

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.197424243522692

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.773356858540716

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5268774587949245

> <JCHEM_POLAR_SURFACE_AREA>
317.74

> <JCHEM_REFRACTIVITY>
265.3590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2S,5S,6S,9S,12S,13R,16S,18R)-16-{[(2S,3R,4S,5S)-3-{[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-1(20)-en-6-yl]-4-methylpent-4-en-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      28.255   8.490   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      29.182   7.261   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.580   5.843   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.052   5.655   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      26.125   6.885   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      26.726   8.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.799   9.532   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      26.401  10.950   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      26.450   4.238   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      24.922   4.050   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.995   5.280   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      24.596   6.697   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      22.466   5.092   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      21.865   3.674   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      22.791   2.444   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.320   2.632   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      25.247   1.402   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      22.190   1.027   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      20.661   0.839   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.060  -0.579   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      20.987  -1.809   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      18.531  -0.767   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.604   0.463   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      18.206   1.881   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      19.734   2.069   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.336   3.486   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      16.076   0.275   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      15.149   1.505   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.620   1.317   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.693   2.547   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      13.295   3.965   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.824   4.153   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.751   2.923   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      17.279   3.111   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      15.425   5.570   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      13.019  -0.100   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.490  -0.288   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.563   0.942   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.035   0.754   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.433  -0.664   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.360  -1.894   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.889  -1.706   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.130  -3.227   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.284  -2.356   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.759  -3.311   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.230  -3.499   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.303  -2.269   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.905  -0.852   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.978   0.378   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.449   0.190   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.848  -1.227   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.775  -2.457   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.892  -3.719   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.419  -3.268   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.392  -1.729   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.465  -0.499   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       2.348   0.763   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       3.821   0.313   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       5.051   1.240   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       0.137  -1.278   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -1.202  -0.518   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -1.213   1.022   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       0.115   1.802   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       0.104   3.342   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       1.454   1.041   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -2.531  -1.297   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -2.520  -2.837   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -1.181  -3.598   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -3.848  -3.617   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       0.110   0.233   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       5.568  -3.777   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       7.506   0.566   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      17.930  -2.184   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      29.507   4.613   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      30.710   7.449   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      31.637   6.219   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      28.856   9.908   0.000  0.00  0.00           O+0
CONECT    1    2    6   77                                                  
CONECT    2    1    3   75                                                  
CONECT    3    2    4   74                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   10   17                                                  
CONECT   17   16                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   73                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   19   26                                                  
CONECT   26   25                                                            
CONECT   27   23   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   28   34                                                  
CONECT   34   33                                                            
CONECT   35   32                                                            
CONECT   36   29   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   48   72                                             
CONECT   41   40   42   45                                                  
CONECT   42   41   37   43   44                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   41   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   40   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   55   58                                             
CONECT   52   51   47   53   71                                             
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   51   56                                                  
CONECT   56   55   57   60   70                                             
CONECT   57   56   58                                                       
CONECT   58   57   51   59                                                  
CONECT   59   58                                                            
CONECT   60   56   61                                                       
CONECT   61   60   62   66                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63                                                            
CONECT   66   61   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67                                                            
CONECT   70   56                                                            
CONECT   71   52                                                            
CONECT   72   40                                                            
CONECT   73   22                                                            
CONECT   74    3                                                            
CONECT   75    2   76                                                       
CONECT   76   75                                                            
CONECT   77    1                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  170    0
END

View in JSmol

Synonyms

Value	Source
(2S)-1-[(2S,5S,6S,9S,12S,13R,16S,18R)-16-{[(2S,3R,4S,5S)-3-{[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.0,.0,.0,]icos-1(20)-en-6-yl]-4-methylpent-4-en-2-yl acetic acid	Generator

Chemical Formula

C₅₅H₈₆O₂₂

Average Mass

1099.2710 Da

Monoisotopic Mass

1098.56107 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)CO[C@@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)CO[C@H]4O[C@H]4CC[C@]5(C)[C@@H]6CC[C@]78[C@H](CC[C@@]7(C)C6=CC[C@H]5C4(C)C)[C@](C)(C[C@H](CC(C)=C)OC(C)=O)OC8=O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O

InChI Identifier

InChI=1S/C55H86O22/c1-24(2)19-27(71-26(4)57)20-54(9)34-14-17-53(8)29-11-12-33-51(5,6)35(15-16-52(33,7)28(29)13-18-55(34,53)50(66)77-54)73-49-45(36(60)30(58)22-69-49)76-47-39(63)38(62)42(25(3)70-47)74-46-40(64)43(31(59)23-68-46)75-48-41(65)44(67-10)37(61)32(21-56)72-48/h11,25,27-28,30-49,56,58-65H,1,12-23H2,2-10H3/t25-,27+,28-,30+,31-,32-,33+,34-,35+,36+,37-,38+,39-,40-,41-,42-,43+,44+,45-,46+,47+,48+,49+,52-,53+,54+,55-/m1/s1

InChI Key

IAKMGUDFKFAMST-VKORYBMOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Synallactes nozawai	-	KNApSAcK

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
Steroidal glycoside
Oligosaccharide
Bile acid, alcohol, or derivatives
O-glycosyl compound
Glycosyl compound
Oxane
Gamma butyrolactone
Dicarboxylic acid or derivatives
Tetrahydrofuran
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.09	ALOGPS
logP	1.2	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	11.77	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	317.74 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	265.36 m³·mol⁻¹	ChemAxon
Polarizability	117.32 Å³	ChemAxon
Number of Rings	9	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

163043738

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Synallactoside A1 (NP0080908)

MOL for NP0080908 (Synallactoside A1)

3D MOL for NP0080908 (Synallactoside A1)

3D SDF for NP0080908 (Synallactoside A1)

3D-SDF for NP0080908 (Synallactoside A1)

PDB for NP0080908 (Synallactoside A1)

3D PDB for NP0080908 (Synallactoside A1)

SMILES for NP0080908 (Synallactoside A1)

INCHI for NP0080908 (Synallactoside A1)

Structure for NP0080908 (Synallactoside A1)

3D Structure for NP0080908 (Synallactoside A1)