NP-MRD: Showing NP-Card for Pittosporumxanthin B2 (NP0076989)

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Record Information

Version

2.0

Created at

2022-04-28 22:10:03 UTC

Updated at

2022-04-28 22:10:03 UTC

NP-MRD ID

NP0076989

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pittosporumxanthin B2

Description

(1R,3S,6S)-6-[(1E,3E)-4-[(4S,5S,12S)-5-[(2E,4Z,6E,8E,10E,12E)-13-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-7,11-dimethyltrideca-2,4,6,8,10,12-hexaen-2-yl]-8,9,12-trimethyl-12-[(4R,8S)-4,8,12-trimethyltridecyl]-6,11-dioxatricyclo[8.4.0.0²,⁷]Tetradeca-1,7,9-trien-4-yl]-3-methylbuta-1,3-dien-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]Heptan-3-ol belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Pittosporumxanthin B2 is found in Pittosporum tobira . Based on a literature review very few articles have been published on (1R,3S,6S)-6-[(1E,3E)-4-[(4S,5S,12S)-5-[(2E,4Z,6E,8E,10E,12E)-13-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-7,11-dimethyltrideca-2,4,6,8,10,12-hexaen-2-yl]-8,9,12-trimethyl-12-[(4R,8S)-4,8,12-trimethyltridecyl]-6,11-dioxatricyclo[8.4.0.0²,⁷]Tetradeca-1,7,9-trien-4-yl]-3-methylbuta-1,3-dien-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]Heptan-3-ol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292200102D          

 74 79  0  0  1  0            999 V2000
   -6.4830   -1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  9 10  1  0  0  0  0
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  9 11  1  1  0  0  0
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 23 28  1  0  0  0  0
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 26 31  1  6  0  0  0
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 20 33  1  0  0  0  0
 16 34  1  0  0  0  0
 11 35  1  0  0  0  0
  8 36  1  1  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
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 41 42  1  0  0  0  0
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 41 50  1  1  0  0  0
 37 51  1  0  0  0  0
  4 52  1  0  0  0  0
  3 53  1  0  0  0  0
  2 54  1  0  0  0  0
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  1 57  1  0  0  0  0
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 69 71  1  0  0  0  0
 65 72  1  6  0  0  0
 61 73  1  1  0  0  0
 55 74  1  6  0  0  0
M  END

     RDKit          3D

178183  0  0  0  0  0  0  0  0999 V2000
    3.5270    1.7922  -12.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5761    2.9724  -12.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167    3.1570  -11.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1425   -0.8706    3.2823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0484   -0.8852    4.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292200102D          

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   -9.9478   -5.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1737   -5.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9058   -7.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0785   -6.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3409   -7.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6450   -4.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7946    0.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1456    0.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2712   -1.2087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8340   -1.9083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2213   -2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0458   -2.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1196   -1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4051   -1.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6906   -1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762   -1.9083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2617   -1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472   -1.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1673   -1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817   -1.9083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5962   -1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -1.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0251   -1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396   -1.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4541   -1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396   -2.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817   -2.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762   -2.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0925   -2.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  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
  5 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  6  0  0  0
 24 32  1  0  0  0  0
 20 33  1  0  0  0  0
 16 34  1  0  0  0  0
 11 35  1  0  0  0  0
  8 36  1  1  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 40 39  1  1  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
 40 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 43 48  1  1  0  0  0
 41 49  1  0  0  0  0
 40 49  1  0  0  0  0
 41 50  1  1  0  0  0
 37 51  1  0  0  0  0
  4 52  1  0  0  0  0
  3 53  1  0  0  0  0
  2 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
  1 57  1  0  0  0  0
 55 58  1  1  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 65 72  1  6  0  0  0
 61 73  1  1  0  0  0
 55 74  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0076989

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@@]1(C)CCC2=C(O1)C(C)=C(C)C1=C2C[C@@H](\C=C(/C)\C=C\[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)[C@H](O1)C(\C)=C\C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@H](O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C69H104O5/c1-46(2)24-20-26-48(4)28-21-29-49(5)31-23-37-67(16)38-36-59-60-42-56(40-51(7)35-39-69-66(14,15)44-58(71)45-68(69,17)74-69)62(72-63(60)54(10)55(11)64(59)73-67)52(8)32-19-18-25-47(3)27-22-30-50(6)33-34-61-53(9)41-57(70)43-65(61,12)13/h18-19,22,25,27,30,32-35,39-40,46,48-49,56-58,62,70-71H,20-21,23-24,26,28-29,31,36-38,41-45H2,1-17H3/b19-18-,27-22+,34-33+,39-35+,47-25+,50-30+,51-40+,52-32+/t48-,49+,56+,57-,58-,62+,67-,68+,69-/m0/s1

> <INCHI_KEY>
QTZBDYXGGHNDAL-NBRCVCHESA-N

> <FORMULA>
C69H104O5

> <MOLECULAR_WEIGHT>
1013.586

> <EXACT_MASS>
1012.788376449

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
178

> <JCHEM_AVERAGE_POLARIZABILITY>
128.07116628346722

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,6S)-6-[(1E,3E)-4-[(4S,5S,12S)-5-[(2E,4Z,6E,8E,10E,12E)-13-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-7,11-dimethyltrideca-2,4,6,8,10,12-hexaen-2-yl]-8,9,12-trimethyl-12-[(4R,8S)-4,8,12-trimethyltridecyl]-6,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),2(7),8-trien-4-yl]-3-methylbuta-1,3-dien-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

> <ALOGPS_LOGP>
10.20

> <JCHEM_LOGP>
17.564029811333338

> <ALOGPS_LOGS>
-7.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.907213404525137

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.13968403411631

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0893590030344766

> <JCHEM_POLAR_SURFACE_AREA>
71.45

> <JCHEM_REFRACTIVITY>
323.70129999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.64e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,6S)-6-[(1E,3E)-4-[(4S,5S,12S)-5-[(2E,4Z,6E,8E,10E,12E)-13-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-7,11-dimethyltrideca-2,4,6,8,10,12-hexaen-2-yl]-8,9,12-trimethyl-12-[(4R,8S)-4,8,12-trimethyltridecyl]-6,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),2(7),8-trien-4-yl]-3-methylbuta-1,3-dien-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0     -12.102  -3.670   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.379  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.195  -1.004   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.734  -1.058   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.457  -2.417   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.641  -3.723   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.364  -5.083   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -15.903  -5.137   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -16.719  -3.831   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -15.996  -2.471   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0     -18.258  -3.885   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -19.074  -2.579   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -20.613  -2.632   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -21.429  -1.326   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -20.706   0.033   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -21.522   1.339   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -20.799   2.699   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -21.615   4.005   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -20.892   5.365   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -21.708   6.671   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -20.985   8.030   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -21.801   9.336   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -21.078  10.696   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -21.895  12.002   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -21.172  13.362   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -19.633  13.416   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -18.816  12.110   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -19.539  10.750   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -18.206   9.980   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -19.432   9.214   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -18.910  14.775   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -23.434  11.948   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -23.247   6.617   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -23.061   1.286   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -18.981  -5.244   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -16.626  -6.497   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -15.810  -7.803   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -16.533  -9.162   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -15.717 -10.468   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -16.440 -11.828   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -16.386 -13.367   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -17.692 -14.183   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -19.052 -13.460   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -19.105 -11.921   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -17.799 -11.105   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -18.569  -9.772   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -17.124  -9.721   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -20.358 -14.276   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -15.080 -12.551   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -15.570 -14.673   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -14.271  -7.749   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -14.550   0.248   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -11.472   0.356   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -9.840  -2.256   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -9.024  -3.562   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -9.747  -4.922   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -11.286  -4.976   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -7.690  -2.792   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -6.356  -3.562   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -5.022  -2.792   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -3.689  -3.562   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -2.355  -2.792   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -1.021  -3.562   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       0.312  -2.792   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       1.646  -3.562   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       2.980  -2.792   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       4.313  -3.562   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       5.647  -2.792   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       6.981  -3.562   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       8.314  -2.792   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       6.981  -5.102   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       1.646  -5.102   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -3.689  -5.102   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -7.639  -4.237   0.000  0.00  0.00           C+0
CONECT    1    2    6   57                                                  
CONECT    2    1    3   54                                                  
CONECT    3    2    4   53                                                  
CONECT    4    3    5   52                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   36                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    5                                                       
CONECT   11    9   12   35                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   34                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   33                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23   29   30                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26                                                            
CONECT   32   24                                                            
CONECT   33   20                                                            
CONECT   34   16                                                            
CONECT   35   11                                                            
CONECT   36    8   37                                                       
CONECT   37   36   38   51                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   45   49                                             
CONECT   41   40   42   49   50                                             
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   40   46   47                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   43                                                            
CONECT   49   41   40                                                       
CONECT   50   41                                                            
CONECT   51   37                                                            
CONECT   52    4                                                            
CONECT   53    3                                                            
CONECT   54    2   55                                                       
CONECT   55   54   56   58   74                                             
CONECT   56   55   57                                                       
CONECT   57   56    1                                                       
CONECT   58   55   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   73                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66   72                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69                                                            
CONECT   72   65                                                            
CONECT   73   61                                                            
CONECT   74   55                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  158    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₉H₁₀₄O₅

Average Mass

1013.5860 Da

Monoisotopic Mass

1012.78838 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@@]1(C)CCC2=C(O1)C(C)=C(C)C1=C2C[C@@H](\C=C(/C)\C=C\[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)[C@H](O1)C(\C)=C\C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@H](O)CC1(C)C

InChI Identifier

InChI=1S/C69H104O5/c1-46(2)24-20-26-48(4)28-21-29-49(5)31-23-37-67(16)38-36-59-60-42-56(40-51(7)35-39-69-66(14,15)44-58(71)45-68(69,17)74-69)62(72-63(60)54(10)55(11)64(59)73-67)52(8)32-19-18-25-47(3)27-22-30-50(6)33-34-61-53(9)41-57(70)43-65(61,12)13/h18-19,22,25,27,30,32-35,39-40,46,48-49,56-58,62,70-71H,20-21,23-24,26,28-29,31,36-38,41-45H2,1-17H3/b19-18-,27-22+,34-33+,39-35+,47-25+,50-30+,51-40+,52-32+/t48-,49+,56+,57-,58-,62+,67-,68+,69-/m0/s1

InChI Key

QTZBDYXGGHNDAL-NBRCVCHESA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Pittosporum tobira	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
1-benzopyran
Benzopyran
Chromane
Oxepane
Alkyl aryl ether
Benzenoid
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	10.2	ALOGPS
logP	17.56	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	15.14	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	71.45 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	323.7 m³·mol⁻¹	ChemAxon
Polarizability	128.07 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162898013

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Pittosporumxanthin B2 (NP0076989)

MOL for NP0076989 (Pittosporumxanthin B2)

3D MOL for NP0076989 (Pittosporumxanthin B2)

3D SDF for NP0076989 (Pittosporumxanthin B2)

3D-SDF for NP0076989 (Pittosporumxanthin B2)

PDB for NP0076989 (Pittosporumxanthin B2)

3D PDB for NP0076989 (Pittosporumxanthin B2)

SMILES for NP0076989 (Pittosporumxanthin B2)

INCHI for NP0076989 (Pittosporumxanthin B2)

Structure for NP0076989 (Pittosporumxanthin B2)

3D Structure for NP0076989 (Pittosporumxanthin B2)