NP-MRD: Showing NP-Card for methyl 4-[(3ar,5s,6as)-5-hexadecyl-5-hydroxy-2-oxo-dihydro-3h-furo[3,2-b]furan-3a-yl]-2-hexadecyl-5-oxocyclopent-1-ene-1-carboxylate (NP0160535)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 18:30:41 UTC

Updated at

2022-09-02 18:30:41 UTC

NP-MRD ID

NP0160535

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 4-[(3ar,5s,6as)-5-hexadecyl-5-hydroxy-2-oxo-dihydro-3h-furo[3,2-b]furan-3a-yl]-2-hexadecyl-5-oxocyclopent-1-ene-1-carboxylate

Description

Manzamenone K belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Based on a literature review very few articles have been published on Manzamenone K.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022220302D          

 52 54  0  0  1  0            999 V2000
    4.9562  -10.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1278   -9.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5147   -9.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6862   -8.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731   -7.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446   -7.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315   -6.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8031   -5.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900   -5.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615   -4.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7484   -3.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9199   -2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068   -2.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -1.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8653   -1.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806   -1.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4675   -0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3394   -0.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750   -1.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4955   -1.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901   -2.3182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5256   -3.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7519   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724   -0.0963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1999    0.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0859    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990    1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060    1.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634    2.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429    2.0445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1715    2.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.9049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2695    2.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9293    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6438    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3583    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0727    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7872    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5017    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2162    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491    1.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5538    0.0950    0.0000 C   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  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  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 31 30  1  1  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  6  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
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 33 51  1  0  0  0  0
 26 51  1  0  0  0  0
 25 52  1  0  0  0  0
 17 52  1  0  0  0  0
M  END

     RDKit          3D

130132  0  0  0  0  0  0  0  0999 V2000
  -14.2188   -1.7315    1.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0719   -2.8419    0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8007   -2.3926   -0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5402   -1.6747   -1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2794   -0.3898   -0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9448    0.2190   -0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7742   -0.6666   -0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5673   -0.9811    0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3233    0.1656    1.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2200    1.0838    1.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8061    0.6652    1.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3176   -0.3439    0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8814   -0.6813    0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8299    0.2457    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6894    1.5072    0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4323    2.2276    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360    1.3363    0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912    0.8499   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6309    1.0452   -1.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400    1.7442   -2.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    0.4543   -2.8234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1822    0.5878   -4.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5948    0.0324    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1739   -0.8907   -0.4481 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7597    0.5953    1.4834 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5744    1.8328    1.5718 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7085    2.1693    3.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251    3.2498    3.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5308    3.8066    4.4077 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0546    3.5430    2.1374 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729    3.0942    1.0963 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1005    4.0228    1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202    3.0877    0.4899 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3730    3.4674    0.9365 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456    3.2749   -0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9087    2.4840   -1.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008    0.9916   -1.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9461    0.4460   -2.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1538   -1.0388   -2.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6432   -1.4526   -1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9176   -2.9250   -0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9453   -3.4063   -1.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2445   -2.6967   -1.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9848   -2.7636   -0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2679   -1.9352   -0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0316   -1.9658    0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3045   -1.1404    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1000   -1.1224    1.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3206   -0.2542    1.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2225   -0.1067    2.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564    1.8046    0.8944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022    0.8540    1.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5132   -0.7744    1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3673   -1.6710    2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1051   -1.9799    2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9908   -3.5013    0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2501   -3.5456    0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6460   -1.6977   -1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8357   -3.2827   -1.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6931   -2.3803   -0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4568   -1.5868   -2.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2848   -0.4728    0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0427    0.3570   -0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8230    1.1775   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0041    0.3417   -2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8100   -1.6324   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8809   -0.1467   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8611   -1.7906    0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5508   -1.4740    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2680    0.7934    1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2230   -0.2849    2.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3782    1.6917    0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3049    1.9682    2.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7013    0.2098    2.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2071    1.6021    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6196   -0.1324   -0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8281   -1.3302    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7059   -1.0669    1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6843   -1.6599    0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298    0.4764   -0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8018   -0.2548    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5490    1.4946    2.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4795    2.2751    0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3688    3.1444    0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6299    2.5385   -0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788   -0.3325   -4.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664    0.7112   -4.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4601    1.4388   -4.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414   -0.1679    2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4043    1.3169    3.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7426    2.4493    3.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364    3.0407    0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354    4.9453    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3734    4.1885    2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0540    2.7772    0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1134    4.3620   -1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782    3.1086   -1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9352    2.8798   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554    2.6075   -2.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1451    0.6611   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839    0.6435   -1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9087    1.0110   -2.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839    0.6721   -3.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9972   -1.2482   -3.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2292   -1.5414   -2.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4949   -0.8144   -0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301   -1.2287   -0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1842   -3.1232    0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9773   -3.4631   -1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1218   -4.4834   -1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5405   -3.3412   -2.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9093   -3.1481   -2.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1666   -1.6206   -2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3629   -3.7945   -0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4558   -2.4181    0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9909   -0.8762   -0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8528   -2.3163   -1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3165   -3.0467    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4118   -1.5808    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9840   -0.1211    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9241   -1.5723   -0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3882   -2.1270    2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4596   -0.6509    2.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9581    0.7594    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8805   -0.6773    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0288    0.8860    3.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2987   -0.0999    2.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0765   -0.9331    3.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799    1.5205    2.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968   -0.1436    1.9687 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 18 23  1  0
 23 24  2  0
 23 25  1  0
 25 52  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
 32 33  1  0
 33 34  1  1
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 33 51  1  0
 52 17  1  0
 31 26  1  0
 26 51  1  6
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  5 62  1  0
  5 63  1  0
  6 64  1  0
  6 65  1  0
  7 66  1  0
  7 67  1  0
  8 68  1  0
  8 69  1  0
  9 70  1  0
  9 71  1  0
 10 72  1  0
 10 73  1  0
 11 74  1  0
 11 75  1  0
 12 76  1  0
 12 77  1  0
 13 78  1  0
 13 79  1  0
 14 80  1  0
 14 81  1  0
 15 82  1  0
 15 83  1  0
 16 84  1  0
 16 85  1  0
 22 86  1  0
 22 87  1  0
 22 88  1  0
 25 89  1  1
 52129  1  0
 52130  1  0
 27 90  1  0
 27 91  1  0
 31 92  1  6
 32 93  1  0
 32 94  1  0
 34 95  1  0
 35 96  1  0
 35 97  1  0
 36 98  1  0
 36 99  1  0
 37100  1  0
 37101  1  0
 38102  1  0
 38103  1  0
 39104  1  0
 39105  1  0
 40106  1  0
 40107  1  0
 41108  1  0
 41109  1  0
 42110  1  0
 42111  1  0
 43112  1  0
 43113  1  0
 44114  1  0
 44115  1  0
 45116  1  0
 45117  1  0
 46118  1  0
 46119  1  0
 47120  1  0
 47121  1  0
 48122  1  0
 48123  1  0
 49124  1  0
 49125  1  0
 50126  1  0
 50127  1  0
 50128  1  0
M  END


  Mrv1652309022220302D          

 52 54  0  0  1  0            999 V2000
    4.9562  -10.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1278   -9.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5147   -9.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6862   -8.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731   -7.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446   -7.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315   -6.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8031   -5.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900   -5.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615   -4.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7484   -3.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9199   -2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068   -2.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -1.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8653   -1.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806   -1.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4675   -0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3394   -0.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750   -1.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4955   -1.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901   -2.3182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5256   -3.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7519   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724   -0.0963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1999    0.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0859    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990    1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060    1.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634    2.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429    2.0445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1715    2.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.9049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2695    2.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9293    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6438    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3583    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0727    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7872    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5017    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2162    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491    1.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5538    0.0950    0.0000 C   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  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  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 31 30  1  1  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  6  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
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 33 51  1  0  0  0  0
 26 51  1  0  0  0  0
 25 52  1  0  0  0  0
 17 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0160535

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCC1=C(C(=O)OC)C(=O)C(C1)[C@]12CC(=O)O[C@H]1C[C@](O)(CCCCCCCCCCCCCCCC)O2

> <INCHI_IDENTIFIER>
InChI=1S/C45H78O7/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37-34-38(42(47)41(37)43(48)50-3)45-36-40(46)51-39(45)35-44(49,52-45)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h38-39,49H,4-36H2,1-3H3/t38?,39-,44-,45+/m0/s1

> <INCHI_KEY>
IFRCFAHMVWAPAY-VUJUMNIFSA-N

> <FORMULA>
C45H78O7

> <MOLECULAR_WEIGHT>
731.112

> <EXACT_MASS>
730.574754852

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
93.98015496070624

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 4-[(3aR,5S,6aS)-5-hexadecyl-5-hydroxy-2-oxo-hexahydrofuro[3,2-b]furan-3a-yl]-2-hexadecyl-5-oxocyclopent-1-ene-1-carboxylate

> <ALOGPS_LOGP>
9.94

> <JCHEM_LOGP>
14.401271849666673

> <ALOGPS_LOGS>
-7.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.063233981210242

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.955467528787551

> <JCHEM_PKA_STRONGEST_BASIC>
-4.128586217568041

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
210.21189999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-[(3aR,5S,6aS)-5-hexadecyl-5-hydroxy-2-oxo-dihydro-3H-furo[3,2-b]furan-3a-yl]-2-hexadecyl-5-oxocyclopent-1-ene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       9.252 -19.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.572 -18.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.427 -17.130   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.748 -15.623   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.603 -14.593   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.923 -13.087   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.779 -12.056   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.099 -10.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.955  -9.519   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.275  -8.013   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.130  -6.982   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.451  -5.476   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.306  -4.446   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.626  -2.939   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.482  -1.909   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.017  -2.385   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.873  -1.354   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.634  -1.674   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.260  -3.081   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.792  -3.242   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.355  -4.327   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.981  -5.734   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.404  -0.341   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.935  -0.180   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.373   0.804   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.693   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.027   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.171   2.570   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.678   2.250   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.545   3.977   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.013   3.816   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.320   4.586   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.465   3.556   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.370   4.802   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.798   2.786   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.132   3.556   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.466   2.786   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.799   3.556   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.133   2.786   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.467   3.556   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.800   2.786   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.134   3.556   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.468   2.786   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.801   3.556   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.135   2.786   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.469   3.556   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      18.802   2.786   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      20.136   3.556   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      21.470   2.786   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      22.803   3.556   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       0.838   2.149   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       1.034   0.177   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   52                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21                                                            
CONECT   23   18   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   52                                                  
CONECT   26   25   27   31   51                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   26   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35   51                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   33   26                                                       
CONECT   52   25   17                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₇₈O₇

Average Mass

731.1120 Da

Monoisotopic Mass

730.57475 Da

IUPAC Name

methyl 4-[(3aR,5S,6aS)-5-hexadecyl-5-hydroxy-2-oxo-hexahydrofuro[3,2-b]furan-3a-yl]-2-hexadecyl-5-oxocyclopent-1-ene-1-carboxylate

Traditional Name

methyl 4-[(3aR,5S,6aS)-5-hexadecyl-5-hydroxy-2-oxo-dihydro-3H-furo[3,2-b]furan-3a-yl]-2-hexadecyl-5-oxocyclopent-1-ene-1-carboxylate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCC1=C(C(=O)OC)C(=O)C(C1)[C@]12CC(=O)O[C@H]1C[C@](O)(CCCCCCCCCCCCCCCC)O2

InChI Identifier

InChI=1S/C45H78O7/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37-34-38(42(47)41(37)43(48)50-3)45-36-40(46)51-39(45)35-44(49,52-45)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h38-39,49H,4-36H2,1-3H3/t38?,39-,44-,45+/m0/s1

InChI Key

IFRCFAHMVWAPAY-VUJUMNIFSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furofurans

Sub Class

Not Available

Direct Parent

Furofurans

Alternative Parents

Substituents

Furofuran
Dicarboxylic acid or derivatives
Gamma butyrolactone
Monosaccharide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Oxolane
Methyl ester
Carboxylic acid ester
Hemiacetal
Ketone
Lactone
Cyclic ketone
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
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	9.94	ALOGPS
logP	14.4	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	11.96	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.13 Å²	ChemAxon
Rotatable Bond Count	33	ChemAxon
Refractivity	210.21 m³·mol⁻¹	ChemAxon
Polarizability	93.98 Å³	ChemAxon
Number of Rings	3	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

8548218

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10372774

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 4-[(3ar,5s,6as)-5-hexadecyl-5-hydroxy-2-oxo-dihydro-3h-furo[3,2-b]furan-3a-yl]-2-hexadecyl-5-oxocyclopent-1-ene-1-carboxylate (NP0160535)

MOL for NP0160535 (methyl 4-[(3ar,5s,6as)-5-hexadecyl-5-hydroxy-2-oxo-dihydro-3h-furo[3,2-b]furan-3a-yl]-2-hexadecyl-5-oxocyclopent-1-ene-1-carboxylate)

3D MOL for NP0160535 (methyl 4-[(3ar,5s,6as)-5-hexadecyl-5-hydroxy-2-oxo-dihydro-3h-furo[3,2-b]furan-3a-yl]-2-hexadecyl-5-oxocyclopent-1-ene-1-carboxylate)

3D SDF for NP0160535 (methyl 4-[(3ar,5s,6as)-5-hexadecyl-5-hydroxy-2-oxo-dihydro-3h-furo[3,2-b]furan-3a-yl]-2-hexadecyl-5-oxocyclopent-1-ene-1-carboxylate)

3D-SDF for NP0160535 (methyl 4-[(3ar,5s,6as)-5-hexadecyl-5-hydroxy-2-oxo-dihydro-3h-furo[3,2-b]furan-3a-yl]-2-hexadecyl-5-oxocyclopent-1-ene-1-carboxylate)

PDB for NP0160535 (methyl 4-[(3ar,5s,6as)-5-hexadecyl-5-hydroxy-2-oxo-dihydro-3h-furo[3,2-b]furan-3a-yl]-2-hexadecyl-5-oxocyclopent-1-ene-1-carboxylate)

3D PDB for NP0160535 (methyl 4-[(3ar,5s,6as)-5-hexadecyl-5-hydroxy-2-oxo-dihydro-3h-furo[3,2-b]furan-3a-yl]-2-hexadecyl-5-oxocyclopent-1-ene-1-carboxylate)

SMILES for NP0160535 (methyl 4-[(3ar,5s,6as)-5-hexadecyl-5-hydroxy-2-oxo-dihydro-3h-furo[3,2-b]furan-3a-yl]-2-hexadecyl-5-oxocyclopent-1-ene-1-carboxylate)

INCHI for NP0160535 (methyl 4-[(3ar,5s,6as)-5-hexadecyl-5-hydroxy-2-oxo-dihydro-3h-furo[3,2-b]furan-3a-yl]-2-hexadecyl-5-oxocyclopent-1-ene-1-carboxylate)

Structure for NP0160535 (methyl 4-[(3ar,5s,6as)-5-hexadecyl-5-hydroxy-2-oxo-dihydro-3h-furo[3,2-b]furan-3a-yl]-2-hexadecyl-5-oxocyclopent-1-ene-1-carboxylate)

3D Structure for NP0160535 (methyl 4-[(3ar,5s,6as)-5-hexadecyl-5-hydroxy-2-oxo-dihydro-3h-furo[3,2-b]furan-3a-yl]-2-hexadecyl-5-oxocyclopent-1-ene-1-carboxylate)