NP-MRD: Showing NP-Card for (2e,10e)-1-(2,5-dihydroxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one (NP0311541)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 07:36:09 UTC

Updated at

2022-09-11 07:36:09 UTC

NP-MRD ID

NP0311541

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e,10e)-1-(2,5-dihydroxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112209362D          

 30 30  0  0  0  0            999 V2000
   -5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    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
  2  4  2  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
  7  9  2  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
 12 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

     RDKit          3D

 68 68  0  0  0  0  0  0  0  0999 V2000
    7.9480   -0.9492   -1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4459    0.3421   -0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7596    0.6064    0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7657    1.1567   -1.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2385    2.4432   -0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417    2.4716   -1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546    1.3592   -0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1682    1.2853    1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3485    0.4538   -0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618   -0.6538   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584   -0.6315   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917   -1.7448    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9104   -3.1647   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327   -1.6185    1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313   -0.4367    1.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293    0.7280    1.2839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1093   -0.5263    2.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402   -0.4359    1.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7091    0.7682    1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3135   -1.4111    2.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6151   -1.5779    1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2206   -0.5922    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2444    0.2197    0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8260    1.1148    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8754    1.9580    0.5378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3878    1.2245   -1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3553    0.4017   -1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8343    0.4700   -2.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7818   -0.4915   -0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7346   -1.3148   -1.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6762   -1.4436   -0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3833   -0.6940   -2.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690   -1.6370   -1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5696   -0.0925    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1002    1.6713    1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8986    0.4368    1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5902    0.8849   -2.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4202    2.5244    0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7377    3.2595   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5085    2.4406   -2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3858    3.4606   -0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101    0.3276    1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    2.0536    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1704    1.5902    1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2826    0.5416   -2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0147   -1.6554   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740   -0.5947    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060    0.3332   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493   -0.7482   -1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -3.5335    0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952   -3.1323   -1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240   -3.7956   -0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415   -2.5696    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075   -1.4398    3.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647    0.3465    3.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3541    0.6726    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0228    1.5947    1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7016    1.2277    1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9318   -2.2590    2.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3543   -1.7064    2.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7252   -2.6024    0.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6123    0.1637    2.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8194    1.5998    0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8505    1.9285   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8365    0.0056   -3.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8209    1.5217   -3.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5179   -0.1672   -3.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3211   -1.9683   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 29 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 17 54  1  0
 17 55  1  0
 19 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 25 63  1  0
 26 64  1  0
 28 65  1  0
 28 66  1  0
 28 67  1  0
 30 68  1  0
M  END


  Mrv1652309112209362D          

 30 30  0  0  0  0            999 V2000
   -5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    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
  2  4  2  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
  7  9  2  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
 12 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0311541

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\CCC(C)=CC(=O)C\C(C)=C\CC1=CC(O)=CC(C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H38O3/c1-19(2)9-7-10-20(3)11-8-12-21(4)15-25(28)16-22(5)13-14-24-18-26(29)17-23(6)27(24)30/h9,11,13,15,17-18,29-30H,7-8,10,12,14,16H2,1-6H3/b20-11+,21-15?,22-13+

> <INCHI_KEY>
NESKDGGRNAMQOK-IVANRYSDSA-N

> <FORMULA>
C27H38O3

> <MOLECULAR_WEIGHT>
410.598

> <EXACT_MASS>
410.282095084

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
48.68575377540749

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,10E)-1-(2,5-dihydroxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one

> <JCHEM_LOGP>
7.767773807333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.651162421506656

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.784983955658053

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5959514458485815

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
131.32969999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E,10E)-1-(2,5-dihydroxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.336  20.790   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002  20.020   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668  20.790   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002  18.480   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668  17.710   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  15.400   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   22   30                                                  
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₈O₃

Average Mass

410.5980 Da

Monoisotopic Mass

410.28210 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\CCC(C)=CC(=O)C\C(C)=C\CC1=CC(O)=CC(C)=C1O

InChI Identifier

InChI=1S/C27H38O3/c1-19(2)9-7-10-20(3)11-8-12-21(4)15-25(28)16-22(5)13-14-24-18-26(29)17-23(6)27(24)30/h9,11,13,15,17-18,29-30H,7-8,10,12,14,16H2,1-6H3/b20-11+,21-15?,22-13+

InChI Key

NESKDGGRNAMQOK-IVANRYSDSA-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

Classification

Not classified

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

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e,10e)-1-(2,5-dihydroxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one (NP0311541)

MOL for NP0311541 ((2e,10e)-1-(2,5-dihydroxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one)

3D MOL for NP0311541 ((2e,10e)-1-(2,5-dihydroxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one)

3D SDF for NP0311541 ((2e,10e)-1-(2,5-dihydroxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one)

3D-SDF for NP0311541 ((2e,10e)-1-(2,5-dihydroxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one)

PDB for NP0311541 ((2e,10e)-1-(2,5-dihydroxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one)

3D PDB for NP0311541 ((2e,10e)-1-(2,5-dihydroxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one)

SMILES for NP0311541 ((2e,10e)-1-(2,5-dihydroxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one)

INCHI for NP0311541 ((2e,10e)-1-(2,5-dihydroxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one)

Structure for NP0311541 ((2e,10e)-1-(2,5-dihydroxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one)

3D Structure for NP0311541 ((2e,10e)-1-(2,5-dihydroxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one)