NP-MRD: Showing NP-Card for 2,3,4,5,6-pentahydroxyhexyl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}icosa-2,6,10-trienoate (NP0215322)

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Record Information

Version

2.0

Created at

2022-09-05 14:54:34 UTC

Updated at

2022-09-05 14:54:34 UTC

NP-MRD ID

NP0215322

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,3,4,5,6-pentahydroxyhexyl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}icosa-2,6,10-trienoate

Description

2,3,4,5,6-Pentahydroxyhexyl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}icosa-2,6,10-trienoate belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. 2,3,4,5,6-pentahydroxyhexyl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}icosa-2,6,10-trienoate is found in Clonostachys rosea. 2,3,4,5,6-Pentahydroxyhexyl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}icosa-2,6,10-trienoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251513412D          

 56 56  0  0  0  0            999 V2000
  -16.4328    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8618    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8618    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5762    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8618    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5762   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2907    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5762   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2907   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2907   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5762   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5762   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8618   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8618   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2907   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2907   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0052   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.7197   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0052   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.7197   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8618   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8618   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 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
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 24  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 31  1  4  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 38  1  4  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 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
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

     RDKit          3D

130130  0  0  0  0  0  0  0  0999 V2000
  -11.0910    1.5084   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7226    1.6204    1.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6728    0.6740    1.4999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4081    0.8849    2.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4519    0.5088    0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5116    1.5981    0.4480 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0682    2.8095   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6488    2.0600    1.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6908    1.1095    2.1337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9266    1.7989    3.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6870    0.4438    1.2576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2649   -0.3222    0.2856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8917   -1.6620    0.3716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2900   -2.0224   -0.8147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0716   -2.0727   -1.9206 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7577   -1.0346   -2.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8972    0.2537   -2.5117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5538   -2.0075   -1.6260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2192   -2.5729   -2.7096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8844   -2.8610   -0.4132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1895   -2.6638    0.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9460   -2.6504    0.7086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5333   -2.4876    1.9620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751    1.2972    0.7585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9588    2.4580   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5162    0.4876    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393    0.2740    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0179    0.8260    1.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711   -0.5408   -0.1197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8224   -0.9902   -1.3108 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228    0.2874   -0.3528 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6531    1.5306   -1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600   -0.3762   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109   -1.5242   -1.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5584   -2.6576   -1.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9220   -1.8648   -1.4697 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1514   -3.1725   -1.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9913   -0.9791   -0.9215 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0199   -0.9037    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2758   -1.2244   -1.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5047   -1.3742   -1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3708   -1.6245   -2.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3134   -1.3306   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8665   -1.1026    0.9852 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7002   -1.5544   -0.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5308   -1.5209    0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5466   -0.1800    1.6046 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4519   -0.2759    2.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7595    0.9788    0.7154 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6771    2.1869    1.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9889    1.0060   -0.1242 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0928   -0.1860   -0.8396 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2590    1.3136    0.6011 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6363    0.3194    1.4834 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8360    2.6068   -1.2594 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1698   -0.3511    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3651    1.9603    3.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2972    0.5114    3.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6981   -0.0027   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8487   -0.2930    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8060    1.1557   -0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5789    2.5582   -1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6090    3.4918    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1964    3.4576   -0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0695    2.9506    1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2563    2.5816    2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2795    0.3165    2.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4214    2.7012    2.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7161    2.0213    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2914    1.0071    3.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9388    3.4307    0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8457    2.2968   -0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6795    0.0688   -0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744    1.9270    1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483    0.4263    2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004251513412D          

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M  END
> <DATABASE_ID>
NP0215322

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)CC(C)CC(C)C(OC1OC(CO)C(O)C(O)C1O)C(C)C=C(C)C(O)C(C)C=C(C)C(O)C(C)C=C(C)C(=O)OCC(O)C(O)C(O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C41H74O15/c1-11-20(2)12-21(3)13-26(8)39(56-41-38(52)37(51)36(50)31(18-43)55-41)27(9)15-24(6)32(46)22(4)14-23(5)33(47)25(7)16-28(10)40(53)54-19-30(45)35(49)34(48)29(44)17-42/h14-16,20-22,25-27,29-39,41-52H,11-13,17-19H2,1-10H3

> <INCHI_KEY>
VIWWSCLCWIDLRT-UHFFFAOYSA-N

> <FORMULA>
C41H74O15

> <MOLECULAR_WEIGHT>
807.028

> <EXACT_MASS>
806.502771683

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
86.99833898299792

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5,6-pentahydroxyhexyl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}icosa-2,6,10-trienoate

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
1.7736494473333342

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.622512861790721

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.058120803752674

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083545369409

> <JCHEM_POLAR_SURFACE_AREA>
267.28999999999996

> <JCHEM_REFRACTIVITY>
210.74400000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4,5,6-pentahydroxyhexyl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}icosa-2,6,10-trienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0     -30.675   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -30.675   5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -32.008   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -33.342   5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -32.008   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -33.342   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -34.676   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -33.342   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -34.676  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -36.009   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -34.676  -1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -36.009  -2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -36.009  -3.850   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -34.676  -4.620   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0     -34.676  -6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -33.342  -6.930   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -33.342  -8.470   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -36.009  -6.930   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -36.009  -8.470   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -37.343  -6.160   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -38.677  -6.930   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -37.343  -4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -38.677  -3.850   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -33.342  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -33.342  -3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -32.008  -1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -30.675  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -30.675  -3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -29.341  -1.540   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -29.341  -0.000   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -28.007  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -28.007  -3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -26.674  -1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -25.340  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -25.340  -3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -24.006  -1.540   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -24.006  -0.000   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -22.673  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -22.673  -3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -21.339  -1.540   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -20.005  -3.850   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -18.672  -1.540   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -18.672  -0.000   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -17.338  -2.310   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -14.670  -3.850   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0     -13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -12.003  -3.850   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -8.002  -1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   24                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   13   23                                                  
CONECT   23   22                                                            
CONECT   24   11   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  112    0
END

View in JSmol

Synonyms

Value	Source
2,3,4,5,6-Pentahydroxyhexyl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}icosa-2,6,10-trienoic acid	Generator

Chemical Formula

C₄₁H₇₄O₁₅

Average Mass

807.0280 Da

Monoisotopic Mass

806.50277 Da

IUPAC Name

2,3,4,5,6-pentahydroxyhexyl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}icosa-2,6,10-trienoate

Traditional Name

2,3,4,5,6-pentahydroxyhexyl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}icosa-2,6,10-trienoate

CAS Registry Number

Not Available

SMILES

CCC(C)CC(C)CC(C)C(OC1OC(CO)C(O)C(O)C1O)C(C)C=C(C)C(O)C(C)C=C(C)C(O)C(C)C=C(C)C(=O)OCC(O)C(O)C(O)C(O)CO

InChI Identifier

InChI=1S/C41H74O15/c1-11-20(2)12-21(3)13-26(8)39(56-41-38(52)37(51)36(50)31(18-43)55-41)27(9)15-24(6)32(46)22(4)14-23(5)33(47)25(7)16-28(10)40(53)54-19-30(45)35(49)34(48)29(44)17-42/h14-16,20-22,25-27,29-39,41-52H,11-13,17-19H2,1-10H3

InChI Key

VIWWSCLCWIDLRT-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
Clonostachys rosea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Hydroxyeicosapolyenoic acid
Eicosanoid
Terpene glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Long chain fatty alcohol
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Fatty acid ester
Sugar acid
Oxane
Fatty acyl
Monosaccharide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Acetal
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Carbonyl group
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	1.78	ALOGPS
logP	1.77	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.06	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	267.29 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	210.74 m³·mol⁻¹	ChemAxon
Polarizability	87 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

85150223

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,3,4,5,6-pentahydroxyhexyl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}icosa-2,6,10-trienoate (NP0215322)

MOL for NP0215322 (2,3,4,5,6-pentahydroxyhexyl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}icosa-2,6,10-trienoate)

3D MOL for NP0215322 (2,3,4,5,6-pentahydroxyhexyl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}icosa-2,6,10-trienoate)

3D SDF for NP0215322 (2,3,4,5,6-pentahydroxyhexyl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}icosa-2,6,10-trienoate)

3D-SDF for NP0215322 (2,3,4,5,6-pentahydroxyhexyl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}icosa-2,6,10-trienoate)

PDB for NP0215322 (2,3,4,5,6-pentahydroxyhexyl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}icosa-2,6,10-trienoate)

3D PDB for NP0215322 (2,3,4,5,6-pentahydroxyhexyl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}icosa-2,6,10-trienoate)

SMILES for NP0215322 (2,3,4,5,6-pentahydroxyhexyl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}icosa-2,6,10-trienoate)

INCHI for NP0215322 (2,3,4,5,6-pentahydroxyhexyl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}icosa-2,6,10-trienoate)

Structure for NP0215322 (2,3,4,5,6-pentahydroxyhexyl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}icosa-2,6,10-trienoate)

3D Structure for NP0215322 (2,3,4,5,6-pentahydroxyhexyl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}icosa-2,6,10-trienoate)