NP-MRD: Showing NP-Card for (2S,2'S)-3,3',4,4'-Tetradehydro-1,1',2,2'-tetrahydro-1,1'-dihydroxy-2,2'-bis(3-methyl-2-butenyl)-psi,psi-carotene (NP0065847)

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Record Information

Version

2.0

Created at

2022-04-28 10:02:50 UTC

Updated at

2022-04-28 10:02:50 UTC

NP-MRD ID

NP0065847

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2S,2'S)-3,3',4,4'-Tetradehydro-1,1',2,2'-tetrahydro-1,1'-dihydroxy-2,2'-bis(3-methyl-2-butenyl)-psi,psi-carotene

Description

(3S,4Z,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30S)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-en-1-yl)dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-2,31-diol 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. (2S,2'S)-3,3',4,4'-Tetradehydro-1,1',2,2'-tetrahydro-1,1'-dihydroxy-2,2'-bis(3-methyl-2-butenyl)-psi,psi-carotene is found in Corynebacterium poinsettiae. Based on a literature review very few articles have been published on (3S,4Z,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30S)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-en-1-yl)dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-2,31-diol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282212022D          

 52 51  0  0  1  0            999 V2000
    2.4750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0625    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0625    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4125   17.8618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8250   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2375   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7605   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  2  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
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 30 32  1  0  0  0  0
 20 33  1  0  0  0  0
 16 34  1  0  0  0  0
 12 35  1  0  0  0  0
  7 36  1  0  0  0  0
  3 37  1  0  0  0  0
  1 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 42 41  1  1  0  0  0
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 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 39 52  1  0  0  0  0
M  END

     RDKit          3D

124123  0  0  0  0  0  0  0  0999 V2000
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   15.7903   -2.5829    2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0002   -0.5259    3.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3621    0.6000    4.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6135   -1.1314    4.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8157    0.7961    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3526    0.0034    1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6419    1.2397    2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6142   -0.6341   -3.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4300   -0.0347   -1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8913   -0.9500   -2.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1629   -3.9789   -1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9377   -3.8731   -3.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2206   -2.8744   -2.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9554   -1.7048   -3.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3616    0.5357   -3.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8914    1.2097   -1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6662   -0.5867   -1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0646    0.7525   -3.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0924    2.1000   -3.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4509    2.0643   -2.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2222   -0.9703   -2.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
 43 42  1  0
 42 44  1  0
 42 41  2  3
 41 40  1  0
 40 39  1  0
 39 38  1  0
 38 37  2  0
 37 35  1  0
 35 36  1  0
 35 34  2  0
 34 33  1  0
 33 32  2  0
 32 30  1  0
 30 31  1  0
 30 29  2  0
 29 28  1  0
 28 27  2  0
 27 25  1  0
 25 26  1  0
 25 24  2  0
 24 23  1  0
 23 22  2  0
 22 21  1  0
 21 19  2  0
 19 20  1  0
 19 18  1  0
 18 17  2  0
 17 16  1  0
 16 14  2  0
 14 15  1  0
 14 13  1  0
 13 12  2  0
 12 11  1  0
 11  9  2  0
  9 10  1  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  2  3
  2  1  1  0
  2  3  1  0
  6 49  1  0
 49 50  1  0
 49 51  1  0
 49 52  1  1
 39 45  1  0
 45 46  1  0
 45 47  1  0
 45 48  1  6
 43105  1  0
 43106  1  0
 43107  1  0
 44108  1  0
 44109  1  0
 44110  1  0
 41104  1  0
 40102  1  0
 40103  1  0
 39101  1  1
 38100  1  0
 37 99  1  0
 36 96  1  0
 36 97  1  0
 36 98  1  0
 34 95  1  0
 33 94  1  0
 32 93  1  0
 31 90  1  0
 31 91  1  0
 31 92  1  0
 29 89  1  0
 28 88  1  0
 27 87  1  0
 26 84  1  0
 26 85  1  0
 26 86  1  0
 24 83  1  0
 23 82  1  0
 22 81  1  0
 21 80  1  0
 20 77  1  0
 20 78  1  0
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 18 76  1  0
 17 75  1  0
 16 74  1  0
 15 71  1  0
 15 72  1  0
 15 73  1  0
 13 70  1  0
 12 69  1  0
 11 68  1  0
 10 65  1  0
 10 66  1  0
 10 67  1  0
  8 64  1  0
  7 63  1  0
  6 62  1  6
  5 60  1  0
  5 61  1  0
  4 59  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  3 56  1  0
  3 57  1  0
  3 58  1  0
 50118  1  0
 50119  1  0
 50120  1  0
 51121  1  0
 51122  1  0
 51123  1  0
 52124  1  0
 46111  1  0
 46112  1  0
 46113  1  0
 47114  1  0
 47115  1  0
 47116  1  0
 48117  1  0
M  END


  Mrv1652304282212022D          

 52 51  0  0  1  0            999 V2000
    2.4750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   18.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   19.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   19.2907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8250   18.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   18.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   17.8618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   18.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   22.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    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
  6  7  1  0  0  0  0
  7  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  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
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 20 33  1  0  0  0  0
 16 34  1  0  0  0  0
 12 35  1  0  0  0  0
  7 36  1  0  0  0  0
  3 37  1  0  0  0  0
  1 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 42 41  1  1  0  0  0
 42 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
 42 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 39 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0065847

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CC[C@@H](\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C/[C@H](CC=C(C)C)C(C)(C)O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C50H72O2/c1-39(2)31-35-47(49(11,12)51)37-33-45(9)29-19-27-43(7)25-17-23-41(5)21-15-16-22-42(6)24-18-26-44(8)28-20-30-46(10)34-38-48(50(13,14)52)36-32-40(3)4/h15-34,37-38,47-48,51-52H,35-36H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,37-33-,38-34+,41-21+,42-22+,43-25+,44-26+,45-29+,46-30+/t47-,48-/m0/s1

> <INCHI_KEY>
YSNDIOZFQNZVGY-SPPFIXSFSA-N

> <FORMULA>
C50H72O2

> <MOLECULAR_WEIGHT>
705.124

> <EXACT_MASS>
704.553231558

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
93.08487936532259

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4Z,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30S)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-en-1-yl)dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-2,31-diol

> <ALOGPS_LOGP>
9.10

> <JCHEM_LOGP>
12.237154971333332

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.399507452622206

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.399507452622206

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5734254445590653

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
249.35780000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.75e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4Z,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30S)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-en-1-yl)dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-2,31-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       4.620   8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850   9.336   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620  10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850  12.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620  13.337   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.850  14.670   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.620  16.004   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.850  17.338   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.620  18.672   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.850  20.005   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.620  21.339   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.850  22.673   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.620  24.006   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.850  25.340   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.620  26.674   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.850  28.007   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.620  29.341   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.850  30.675   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.620  32.008   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.850  33.342   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.620  34.676   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.850  36.009   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.310  36.009   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.540  34.676   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.874  33.906   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.770  33.342   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.206  35.446   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.540  37.343   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.310  38.677   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.540  40.010   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000  40.010   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.310  41.344   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.310  33.342   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.310  28.007   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.310  22.673   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.160  16.004   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.160  10.669   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.850   6.668   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.620   5.335   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.390  -1.334   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.286  -0.770   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.954   0.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.160   5.335   0.000  0.00  0.00           C+0
CONECT    1    2   38                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   37                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   36                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   35                                                  
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   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   23   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   20                                                            
CONECT   34   16                                                            
CONECT   35   12                                                            
CONECT   36    7                                                            
CONECT   37    3                                                            
CONECT   38    1   39                                                       
CONECT   39   38   40   52                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43                                                            
CONECT   47   42   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   39                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₀H₇₂O₂

Average Mass

705.1240 Da

Monoisotopic Mass

704.55323 Da

IUPAC Name

(3S,4Z,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30S)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-en-1-yl)dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-2,31-diol

Traditional Name

(3S,4Z,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30S)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-en-1-yl)dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-2,31-diol

CAS Registry Number

Not Available

SMILES

CC(C)=CC[C@@H](\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C/[C@H](CC=C(C)C)C(C)(C)O)C(C)(C)O

InChI Identifier

InChI=1S/C50H72O2/c1-39(2)31-35-47(49(11,12)51)37-33-45(9)29-19-27-43(7)25-17-23-41(5)21-15-16-22-42(6)24-18-26-44(8)28-20-30-46(10)34-38-48(50(13,14)52)36-32-40(3)4/h15-34,37-38,47-48,51-52H,35-36H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,37-33-,38-34+,41-21+,42-22+,43-25+,44-26+,45-29+,46-30+/t47-,48-/m0/s1

InChI Key

YSNDIOZFQNZVGY-SPPFIXSFSA-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
Corynebacterium poinsettiae	Bacteria	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
Tertiary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	9.1	ALOGPS
logP	12.24	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	19.4	ChemAxon
pKa (Strongest Basic)	-0.57	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	249.36 m³·mol⁻¹	ChemAxon
Polarizability	93.08 Å³	ChemAxon
Number of Rings	0	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

162874604

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (2S,2'S)-3,3',4,4'-Tetradehydro-1,1',2,2'-tetrahydro-1,1'-dihydroxy-2,2'-bis(3-methyl-2-butenyl)-psi,psi-carotene (NP0065847)

MOL for NP0065847 ((2S,2'S)-3,3',4,4'-Tetradehydro-1,1',2,2'-tetrahydro-1,1'-dihydroxy-2,2'-bis(3-methyl-2-butenyl)-psi,psi-carotene)

3D MOL for NP0065847 ((2S,2'S)-3,3',4,4'-Tetradehydro-1,1',2,2'-tetrahydro-1,1'-dihydroxy-2,2'-bis(3-methyl-2-butenyl)-psi,psi-carotene)

3D SDF for NP0065847 ((2S,2'S)-3,3',4,4'-Tetradehydro-1,1',2,2'-tetrahydro-1,1'-dihydroxy-2,2'-bis(3-methyl-2-butenyl)-psi,psi-carotene)

3D-SDF for NP0065847 ((2S,2'S)-3,3',4,4'-Tetradehydro-1,1',2,2'-tetrahydro-1,1'-dihydroxy-2,2'-bis(3-methyl-2-butenyl)-psi,psi-carotene)

PDB for NP0065847 ((2S,2'S)-3,3',4,4'-Tetradehydro-1,1',2,2'-tetrahydro-1,1'-dihydroxy-2,2'-bis(3-methyl-2-butenyl)-psi,psi-carotene)

3D PDB for NP0065847 ((2S,2'S)-3,3',4,4'-Tetradehydro-1,1',2,2'-tetrahydro-1,1'-dihydroxy-2,2'-bis(3-methyl-2-butenyl)-psi,psi-carotene)

SMILES for NP0065847 ((2S,2'S)-3,3',4,4'-Tetradehydro-1,1',2,2'-tetrahydro-1,1'-dihydroxy-2,2'-bis(3-methyl-2-butenyl)-psi,psi-carotene)

INCHI for NP0065847 ((2S,2'S)-3,3',4,4'-Tetradehydro-1,1',2,2'-tetrahydro-1,1'-dihydroxy-2,2'-bis(3-methyl-2-butenyl)-psi,psi-carotene)

Structure for NP0065847 ((2S,2'S)-3,3',4,4'-Tetradehydro-1,1',2,2'-tetrahydro-1,1'-dihydroxy-2,2'-bis(3-methyl-2-butenyl)-psi,psi-carotene)

3D Structure for NP0065847 ((2S,2'S)-3,3',4,4'-Tetradehydro-1,1',2,2'-tetrahydro-1,1'-dihydroxy-2,2'-bis(3-methyl-2-butenyl)-psi,psi-carotene)