NP-MRD: Showing NP-Card for (2s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2e,4e,6e,8e,10e,12e,14e,16e,18e,20e)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate (NP0172410)

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Record Information

Version

2.0

Created at

2022-09-03 09:19:47 UTC

Updated at

2022-09-03 09:19:47 UTC

NP-MRD ID

NP0172410

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2e,4e,6e,8e,10e,12e,14e,16e,18e,20e)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate

Description

(2S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units. Based on a literature review very few articles have been published on (2S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032211192D          

 48 49  0  0  1  0            999 V2000
   -8.5737  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.7184   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -17.1473   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8618   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  -19.2907   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8618   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -18.5762    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.7184    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6750  -14.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6144  -14.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  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  2  0  0  0  0
 29 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
  3 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
  2 48  1  0  0  0  0
M  END

     RDKit          3D

104105  0  0  0  0  0  0  0  0999 V2000
  -14.7422    1.8850    1.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4828    1.3977    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1942    1.1000   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1921    1.2911    0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9277    1.1370    0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0875    0.2156    0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838   -0.0611    1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3043    0.0048    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6139    0.3818   -1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6577   -0.3476    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8200   -0.5707   -0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1084   -1.0162   -0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8701   -0.5486   -2.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4544   -1.5277   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7484   -1.9767    0.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4348   -1.4992   -1.3886 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7557   -2.0229   -1.1126 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6002   -0.9411   -1.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7349   -0.0022   -0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1418    0.4234    3.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
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 18 17  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
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 48104  1  0
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 46100  1  0
 44 93  1  0
 44 94  1  0
 44 95  1  0
 45 96  1  0
 45 97  1  0
 45 98  1  0
M  END


  Mrv1652309032211192D          

 48 49  0  0  1  0            999 V2000
   -8.5737  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5737  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2881  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -17.1473   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8618   -1.2375    0.0000 C   0  0  2  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
  -19.2907   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8618   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -18.5762    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328   -0.4125    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
   -7.1447  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6750  -14.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6144  -14.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  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  2  0  0  0  0
 29 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
  3 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
  2 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0172410

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C41H56O7/c1-28(15-9-10-16-29(2)18-12-20-31(4)24-25-34-32(5)23-14-26-41(34,7)8)17-11-19-30(3)21-13-22-33(6)39(46)48-40-38(45)37(44)36(43)35(27-42)47-40/h9-13,15-22,24-25,35-38,40,42-45H,14,23,26-27H2,1-8H3/b10-9+,17-11+,18-12+,21-13+,25-24+,28-15+,29-16+,30-19+,31-20+,33-22+/t35-,36-,37?,38?,40+/m1/s1

> <INCHI_KEY>
YSGAYBLYIWOPCW-KTHJVCTGSA-N

> <FORMULA>
C41H56O7

> <MOLECULAR_WEIGHT>
660.892

> <EXACT_MASS>
660.402604143

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
80.56843405392371

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate

> <ALOGPS_LOGP>
6.98

> <JCHEM_LOGP>
7.025200023666667

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.194438899493232

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.195723003642504

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810938228983064

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
205.05470000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0     -16.004 -30.800   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.670 -30.030   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.670 -28.490   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -16.004 -27.720   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -16.004 -26.180   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -17.338 -25.410   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -18.672 -26.180   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -17.338 -23.870   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -18.672 -23.100   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -18.672 -21.560   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -20.005 -20.790   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -21.339 -21.560   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -24.006 -13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -24.006 -12.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -25.340 -11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -25.340 -10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -24.006  -9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -26.674  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -26.674  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -28.007  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -28.007  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -26.674  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -29.341  -4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -30.675  -5.390   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -29.341  -3.080   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -30.675  -2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -32.008  -3.080   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -33.342  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -34.676  -3.080   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -36.009  -2.310   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -33.342  -0.770   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -34.676   0.000   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -32.008   0.000   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -32.008   1.540   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -30.675  -0.770   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -29.341   0.000   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -13.337 -27.720   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -14.327 -26.540   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -12.347 -26.540   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -12.003 -28.490   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -12.003 -30.030   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -13.337 -30.800   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   48                                                  
CONECT    3    2    4   43                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   32   42                                                  
CONECT   42   41                                                            
CONECT   43    3   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47    2                                                       
MASTER        0    0    0    0    0    0    0    0   48    0   98    0
END

View in JSmol

Synonyms

Value	Source
(2S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid	Generator

Chemical Formula

C₄₁H₅₆O₇

Average Mass

660.8920 Da

Monoisotopic Mass

660.40260 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C(\C=C\C=C(/C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C

InChI Identifier

InChI=1S/C41H56O7/c1-28(15-9-10-16-29(2)18-12-20-31(4)24-25-34-32(5)23-14-26-41(34,7)8)17-11-19-30(3)21-13-22-33(6)39(46)48-40-38(45)37(44)36(43)35(27-42)47-40/h9-13,15-22,24-25,35-38,40,42-45H,14,23,26-27H2,1-8H3/b10-9+,17-11+,18-12+,21-13+,25-24+,28-15+,29-16+,30-19+,31-20+,33-22+/t35-,36-,37?,38?,40+/m1/s1

InChI Key

YSGAYBLYIWOPCW-KTHJVCTGSA-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 sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquaterpenoids

Direct Parent

Sesquaterpenoids

Alternative Parents

Substituents

Sesquaterpenoid
Hexose monosaccharide
Fatty acid ester
Monosaccharide
Fatty acyl
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Alcohol
Organic oxygen compound
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	6.98	ALOGPS
logP	7.03	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	205.05 m³·mol⁻¹	ChemAxon
Polarizability	80.57 Å³	ChemAxon
Number of Rings	2	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

17220971

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16061306

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2e,4e,6e,8e,10e,12e,14e,16e,18e,20e)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate (NP0172410)

MOL for NP0172410 ((2s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2e,4e,6e,8e,10e,12e,14e,16e,18e,20e)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate)

3D MOL for NP0172410 ((2s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2e,4e,6e,8e,10e,12e,14e,16e,18e,20e)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate)

3D SDF for NP0172410 ((2s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2e,4e,6e,8e,10e,12e,14e,16e,18e,20e)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate)

3D-SDF for NP0172410 ((2s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2e,4e,6e,8e,10e,12e,14e,16e,18e,20e)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate)

PDB for NP0172410 ((2s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2e,4e,6e,8e,10e,12e,14e,16e,18e,20e)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate)

3D PDB for NP0172410 ((2s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2e,4e,6e,8e,10e,12e,14e,16e,18e,20e)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate)

SMILES for NP0172410 ((2s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2e,4e,6e,8e,10e,12e,14e,16e,18e,20e)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate)

INCHI for NP0172410 ((2s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2e,4e,6e,8e,10e,12e,14e,16e,18e,20e)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate)

Structure for NP0172410 ((2s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2e,4e,6e,8e,10e,12e,14e,16e,18e,20e)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate)

3D Structure for NP0172410 ((2s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2e,4e,6e,8e,10e,12e,14e,16e,18e,20e)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate)