NP-MRD: Showing NP-Card for 3-{[2-({21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-7-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid (NP0220048)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 21:14:54 UTC

Updated at

2022-09-05 21:14:55 UTC

NP-MRD ID

NP0220048

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{[2-({21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-7-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid

Description

3-{[2-({21,22-Dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]Pentacosan-7-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. 3-{[2-({21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-7-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid is found in Actaea simplex. 3-{[2-({21,22-Dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]Pentacosan-7-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201502242D          

 50 57  0  0  0  0            999 V2000
    6.0397    3.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1755    2.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9482    1.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6801    2.3440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2683    1.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7821    2.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9640    1.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8999    1.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2806    0.2955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0841    1.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3042    0.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4473    0.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6746    0.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9427    0.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3545    1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0653    0.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310    1.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1626    0.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391    0.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8840    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606    0.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2529    0.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039    0.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055    1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9738    2.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    2.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524    1.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6208    2.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759    1.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4443    2.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    2.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7229    1.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1664    2.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388    1.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180    1.5499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5864    0.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1313    0.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997   -0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3232   -0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6915   -1.4029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783    0.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017   -0.0266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099    0.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650    1.4497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6885    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1436    2.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8803    0.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2487   -0.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3354    1.2995    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
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 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
 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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 29  1  0  0  0  0
 27 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
 15 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  2 34  1  0  0  0  0
 13 34  1  0  0  0  0
 24 35  1  0  0  0  0
 35 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
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 36 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
M  END

     RDKit          3D

108115  0  0  0  0  0  0  0  0999 V2000
   -4.9766   -0.6582    2.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4523   -0.2693    1.0144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2926    0.9636    1.1756 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6573    0.7525    1.2030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2035    2.0296    1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4779    1.9436    0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5836    2.5411    2.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1908    2.9320    0.4636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5834    3.8104    1.3405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2109    1.8828   -0.0486 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8395    1.3233   -1.1581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9566    2.3488   -0.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9450    1.4016   -0.0988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0771    1.2713   -1.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657   -0.2085   -1.4131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2510   -0.7268   -2.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1673   -0.2454   -1.5337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6759   -1.4815   -2.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6673   -1.9822   -1.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4935   -0.8177   -1.4633 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8344   -1.1213   -0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7802   -1.9557    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688   -1.9420   -1.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729    0.2409   -0.6465 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7682    0.1722   -1.0214 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7730    0.3955   -0.1365 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4706    1.5913   -0.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2266    1.4966   -1.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2333    0.4083   -1.5260 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4310    0.9261   -0.9772 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8309   -0.8616   -0.8643 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9797   -1.3980   -0.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7229   -0.7305    0.1357 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3412   -0.6176    1.4089 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2157   -1.5396    2.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5096   -2.5692    2.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8628   -1.4245    3.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6522   -0.1478    3.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6839    0.6140    2.7141 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3784    0.2088    4.8362 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043    1.3637   -1.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105    1.4600   -1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8720    0.1683   -0.6229 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3442    0.3914    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548   -0.2942   -0.2807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0099   -1.5045    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582   -0.9929    0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772   -0.8770   -0.2196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8839   -2.2402   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4873   -0.0130   -0.0274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1129   -0.1150    2.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8797   -1.7754    2.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8182   -0.4102    3.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1590   -1.0857    0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0119    1.5813    2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3779    1.9726    0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5656    0.9974   -0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5905    2.8486   -0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7849    2.4405    3.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9786    3.5680    2.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4478    1.9033    2.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6764    3.4508   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2400    4.5205    1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3342    0.4927   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3563    1.6750    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740    1.9126   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6008    1.6131   -2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5962   -0.4275   -3.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2217   -0.2076   -2.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3312   -1.8170   -2.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202    0.6395   -2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3971   -2.2991   -2.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354   -1.1842   -3.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1017   -2.4716   -2.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7408   -2.7838   -1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158   -0.4096   -2.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6101   -2.7203    0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9881   -1.3249    1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8503   -2.5568    0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0102   -2.9159   -1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5601   -2.1995   -1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5985   -1.4359   -2.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4125    0.4540    0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2755    0.6143    0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7711    2.4716   -1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5758    1.4559   -2.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5014    0.2095   -2.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2206    0.5671   -1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5505   -1.5960   -1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8232   -1.8402    0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588   -1.6762    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5998   -2.2587    3.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1423   -1.4257    4.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2409    0.7282    4.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227    2.3246   -1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450    1.2827   -2.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    2.3808   -0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706    1.5031   -2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850   -0.0988    1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0292    1.3782    1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175   -1.9774    1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642   -2.3168   -0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6569   -1.8108    1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1225   -0.0502    1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7326   -2.0732   -1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1812   -2.9889   -0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3771   -2.6166    0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0270   -0.1351   -1.0235 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
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 43  1  0
 43 44  1  1
 45 44  1  1
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  6
 48 50  1  0
 43 42  1  0
 42 41  1  0
 41 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 40  1  0
 38 39  2  0
 24 21  1  0
 21 22  1  0
 21 23  1  0
 50  2  1  0
 33 26  1  0
 10  3  1  0
 50 13  1  0
 48 15  1  0
 45 17  1  0
 21 20  1  0
 45 43  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  6
  3 55  1  1
  6 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
  7 60  1  0
  7 61  1  0
  8 62  1  6
  9 63  1  0
 11 64  1  0
 13 65  1  1
 14 66  1  0
 14 67  1  0
 16 68  1  0
 16 69  1  0
 16 70  1  0
 17 71  1  6
 18 72  1  0
 18 73  1  0
 19 74  1  0
 19 75  1  0
 20 76  1  6
 44 99  1  0
 44100  1  0
 46101  1  0
 46102  1  0
 47103  1  0
 47104  1  0
 49105  1  0
 49106  1  0
 49107  1  0
 50108  1  6
 42 97  1  0
 42 98  1  0
 41 95  1  0
 41 96  1  0
 24 83  1  1
 26 84  1  1
 28 85  1  0
 28 86  1  0
 29 87  1  6
 30 88  1  0
 31 89  1  6
 32 90  1  0
 33 91  1  1
 37 92  1  0
 37 93  1  0
 40 94  1  0
 22 77  1  0
 22 78  1  0
 22 79  1  0
 23 80  1  0
 23 81  1  0
 23 82  1  0
M  END


  Mrv1533004201502242D          

 50 57  0  0  0  0            999 V2000
    6.0397    3.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1755    2.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9482    1.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6801    2.3440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2683    1.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7821    2.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9640    1.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8999    1.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2806    0.2955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0841    1.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3042    0.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4473    0.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6746    0.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9427    0.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3545    1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0653    0.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310    1.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1626    0.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391    0.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8840    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606    0.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2529    0.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039    0.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055    1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9738    2.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    2.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524    1.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6208    2.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759    1.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4443    2.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    2.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7229    1.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1664    2.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388    1.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180    1.5499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5864    0.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1313    0.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997   -0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3232   -0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6915   -1.4029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783    0.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017   -0.0266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099    0.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650    1.4497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6885    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1436    2.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8803    0.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2487   -0.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3354    1.2995    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
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 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
 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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 29  1  0  0  0  0
 27 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
 15 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  2 34  1  0  0  0  0
 13 34  1  0  0  0  0
 24 35  1  0  0  0  0
 35 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
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 36 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0220048

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2OC(C)(C)C(O)C2(O)OC2CC3(C)C4CCC5C6(CC46CCC3(C)C12)CCC(OC1OCC(O)C(O)C1OC(=O)CC(O)=O)C5(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H58O12/c1-18-26-20(49-38(45)29(18)50-33(4,5)31(38)44)15-35(7)22-9-8-21-32(2,3)23(10-11-36(21)17-37(22,36)13-12-34(26,35)6)47-30-28(27(43)19(39)16-46-30)48-25(42)14-24(40)41/h18-23,26-31,39,43-45H,8-17H2,1-7H3,(H,40,41)

> <INCHI_KEY>
AFYXHCBYFISKFY-UHFFFAOYSA-N

> <FORMULA>
C38H58O12

> <MOLECULAR_WEIGHT>
706.87

> <EXACT_MASS>
706.392827308

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
77.18470840824023

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[2-({21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-7-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
3.3531815433333323

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.120851289586092

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5411484617780613

> <JCHEM_PKA_STRONGEST_BASIC>
-3.527302962270144

> <JCHEM_POLAR_SURFACE_AREA>
181.44

> <JCHEM_REFRACTIVITY>
175.01280000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[2-({21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-7-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      11.274   5.724   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.528   4.205   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.970   3.665   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      14.336   4.376   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      15.434   3.296   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.393   4.501   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.733   2.468   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.747   1.918   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      15.457   0.552   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      13.224   2.146   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.635   0.662   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      12.035   1.167   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.593   1.707   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.226   0.996   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.128   2.076   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.589   0.634   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.591   1.982   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.904   0.604   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.366   0.511   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.517   1.796   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.980   1.702   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.339   0.204   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.567   1.088   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.130   2.987   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.818   4.364   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.355   4.458   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.205   3.173   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.892   4.551   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.742   3.267   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.429   4.645   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.966   4.738   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.816   3.454   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.644   4.752   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.339   3.226   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.407   2.893   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.095   1.515   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.245   0.231   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.933  -1.147   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.470  -1.241   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.158  -2.619   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -3.319   0.044   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.857  -0.050   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.632   1.422   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.481   2.706   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -5.018   2.613   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.868   3.897   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -5.706   1.235   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.243   1.141   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -7.931  -0.237   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -8.093   2.426   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   34                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    3   11   12                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   34                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17   32                                             
CONECT   16   15                                                            
CONECT   17   15   18   29                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   35                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   20   28   29                                             
CONECT   28   27   29                                                       
CONECT   29   28   17   27   30                                             
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   15   33   34                                             
CONECT   33   32                                                            
CONECT   34   32    2   13                                                  
CONECT   35   24   36                                                       
CONECT   36   35   37   43                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   36   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  114    0
END

View in JSmol

Synonyms

Value	Source
3-{[2-({21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0,.0,.0,.0,.0,]pentacosan-7-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoate	Generator
3-{[2-({21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-7-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoate	Generator

Chemical Formula

C₃₈H₅₈O₁₂

Average Mass

706.8700 Da

Monoisotopic Mass

706.39283 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1C2OC(C)(C)C(O)C2(O)OC2CC3(C)C4CCC5C6(CC46CCC3(C)C12)CCC(OC1OCC(O)C(O)C1OC(=O)CC(O)=O)C5(C)C

InChI Identifier

InChI=1S/C38H58O12/c1-18-26-20(49-38(45)29(18)50-33(4,5)31(38)44)15-35(7)22-9-8-21-32(2,3)23(10-11-36(21)17-37(22,36)13-12-34(26,35)6)47-30-28(27(43)19(39)16-46-30)48-25(42)14-24(40)41/h18-23,26-31,39,43-45H,8-17H2,1-7H3,(H,40,41)

InChI Key

AFYXHCBYFISKFY-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
Actaea simplex	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
24-hydroxysteroid
23-hydroxysteroid
Hydroxysteroid
Glycosyl compound
O-glycosyl compound
Furopyran
Sugar acid
Dicarboxylic acid or derivatives
1,3-dicarbonyl compound
Monosaccharide
Pyran
Oxane
Tetrahydrofuran
Furan
Hemiacetal
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Ether
Carboxylic acid derivative
Dialkyl ether
Organoheterocyclic compound
Carboxylic acid
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	3	ALOGPS
logP	3.35	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	3.54	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	181.44 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	175.01 m³·mol⁻¹	ChemAxon
Polarizability	77.18 Å³	ChemAxon
Number of Rings	8	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

85246060

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{[2-({21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-7-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid (NP0220048)

MOL for NP0220048 (3-{[2-({21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-7-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid)

3D MOL for NP0220048 (3-{[2-({21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-7-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid)

3D SDF for NP0220048 (3-{[2-({21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-7-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid)

3D-SDF for NP0220048 (3-{[2-({21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-7-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid)

PDB for NP0220048 (3-{[2-({21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-7-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid)

3D PDB for NP0220048 (3-{[2-({21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-7-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid)

SMILES for NP0220048 (3-{[2-({21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-7-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid)

INCHI for NP0220048 (3-{[2-({21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-7-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid)

Structure for NP0220048 (3-{[2-({21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-7-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid)

3D Structure for NP0220048 (3-{[2-({21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-7-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid)