NP-MRD: Showing NP-Card for (3S,3'S)-3-(beta-D-Glucopyranosyloxy)-3'-hydroxy-beta,beta-carotene-4,4'-dione (NP0065814)

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Record Information

Version

2.0

Created at

2022-04-28 10:00:32 UTC

Updated at

2022-04-28 10:00:32 UTC

NP-MRD ID

NP0065814

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3S,3'S)-3-(beta-D-Glucopyranosyloxy)-3'-hydroxy-beta,beta-carotene-4,4'-dione

Description

Astaxanthin glucoside 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. Thus, astaxanthin glucoside is considered to be an isoprenoid. (3S,3'S)-3-(beta-D-Glucopyranosyloxy)-3'-hydroxy-beta,beta-carotene-4,4'-dione is found in Agrobacterium aurantiacum. Based on a literature review very few articles have been published on Astaxanthin glucoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282212002D          

 55 57  0  0  1  0            999 V2000
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -13.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7574  -11.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5320  -11.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -13.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868  -14.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724  -13.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868  -12.3750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -14.8500    0.0000 O   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
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -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
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -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
   12.8605   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -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
   14.2894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    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  2  0  0  0  0  0  0  0  0  0
   16.4328   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1057   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3310   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    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
   10.0026  -11.5500    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  1  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  1  0  0  0
 17 18  1  0  0  0  0
 14 19  1  6  0  0  0
 13 20  1  1  0  0  0
 12 21  1  6  0  0  0
  2 22  1  0  0  0  0
  1 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  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
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 41 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 45 50  1  1  0  0  0
 42 51  1  0  0  0  0
 38 52  1  0  0  0  0
 34 53  1  0  0  0  0
 29 54  1  0  0  0  0
 25 55  1  0  0  0  0
M  END

     RDKit          3D

117119  0  0  0  0  0  0  0  0999 V2000
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   11.8488   -1.2578    0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5764   -1.7386    0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8149   -2.5709    2.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3573   -1.5446    0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1640   -2.0170    1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826   -1.8495    0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752   -2.1789    1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941   -1.9905    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519   -1.4408   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7397   -2.0675    0.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158   -1.9694    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1873   -2.0103    0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8798   -1.9188   -1.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5752   -1.8038    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.2310    2.7433   -0.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.9726   -1.3987   -1.8539 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0352   -1.6542    1.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6155   -1.1614    1.1938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8074    0.3813    0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8472   -1.2883    2.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8011    3.5909   -0.9075 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2966    4.2977    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3956    4.0178   -1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2708   -2.1058    2.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4867   -3.6360    1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2028   -2.5323    2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232   -1.3341   -0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043   -2.6077    2.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830   -0.4018   -0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157   -1.4952   -1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6935    0.7570    1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282212002D          

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  1  2  2  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
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 24 25  1  0  0  0  0
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 34 53  1  0  0  0  0
 29 54  1  0  0  0  0
 25 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0065814

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@H](CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C46H62O9/c1-28(17-13-19-30(3)21-23-34-32(5)39(49)36(48)25-45(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)40(50)37(26-46(35,9)10)54-44-43(53)42(52)41(51)38(27-47)55-44/h11-24,36-38,41-44,47-48,51-53H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t36-,37-,38+,41+,42-,43+,44+/m0/s1

> <INCHI_KEY>
RPOTZDWYDMWJPW-OGMIEYOFSA-N

> <FORMULA>
C46H62O9

> <MOLECULAR_WEIGHT>
758.993

> <EXACT_MASS>
758.439383576

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
89.61294082681532

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-one

> <ALOGPS_LOGP>
5.97

> <JCHEM_LOGP>
6.276546890333332

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.005579220320243

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.181052663769838

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836996955246

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
228.39590000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-one

> <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      14.670 -23.870   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.670 -25.410   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337 -26.180   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      13.337 -27.720   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.003 -25.410   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003 -23.870   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337 -23.100   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.614 -21.740   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.060 -21.740   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.669 -26.180   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.336 -25.410   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002 -26.180   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668 -25.410   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.336 -23.870   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.668 -20.790   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.335 -23.100   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.335 -26.180   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.002 -27.720   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      16.004 -26.180   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      22.673 -11.550   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.673 -10.010   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.006  -9.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      24.006  -7.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      25.340  -6.930   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      25.340  -5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      26.674  -4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      26.674  -3.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      28.007  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      28.007  -0.770   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      29.341   0.000   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      29.341   1.540   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      30.675  -0.770   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      30.675  -2.310   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      29.341  -3.080   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      30.064  -4.440   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      28.618  -4.440   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      32.008   0.000   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      26.674   0.000   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      24.006  -4.620   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      21.339  -9.240   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      18.672 -21.560   0.000  0.00  0.00           C+0
CONECT    1    2    7   23                                                  
CONECT    2    1    3   22                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    1    8    9                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   21                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   11                                                       
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19   14                                                            
CONECT   20   13                                                            
CONECT   21   12                                                            
CONECT   22    2                                                            
CONECT   23    1   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   55                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   54                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   53                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   52                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   47                                                  
CONECT   42   41   43   51                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   41   48   49                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   45                                                            
CONECT   51   42                                                            
CONECT   52   38                                                            
CONECT   53   34                                                            
CONECT   54   29                                                            
CONECT   55   25                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₆₂O₉

Average Mass

758.9930 Da

Monoisotopic Mass

758.43938 Da

IUPAC Name

(6S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-one

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@H](CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C46H62O9/c1-28(17-13-19-30(3)21-23-34-32(5)39(49)36(48)25-45(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)40(50)37(26-46(35,9)10)54-44-43(53)42(52)41(51)38(27-47)55-44/h11-24,36-38,41-44,47-48,51-53H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t36-,37-,38+,41+,42-,43+,44+/m0/s1

InChI Key

RPOTZDWYDMWJPW-OGMIEYOFSA-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
Agrobacterium aurantiacum	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
Terpene glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Cyclohexenone
Monosaccharide
Oxane
Ketone
Cyclic ketone
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aldehyde
Organooxygen 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	5.97	ALOGPS
logP	6.28	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	228.4 m³·mol⁻¹	ChemAxon
Polarizability	89.61 Å³	ChemAxon
Number of Rings	3	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

C00023060

Chemspider ID

8923016

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10747690

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (3S,3'S)-3-(beta-D-Glucopyranosyloxy)-3'-hydroxy-beta,beta-carotene-4,4'-dione (NP0065814)

MOL for NP0065814 ((3S,3'S)-3-(beta-D-Glucopyranosyloxy)-3'-hydroxy-beta,beta-carotene-4,4'-dione)

3D MOL for NP0065814 ((3S,3'S)-3-(beta-D-Glucopyranosyloxy)-3'-hydroxy-beta,beta-carotene-4,4'-dione)

3D SDF for NP0065814 ((3S,3'S)-3-(beta-D-Glucopyranosyloxy)-3'-hydroxy-beta,beta-carotene-4,4'-dione)

3D-SDF for NP0065814 ((3S,3'S)-3-(beta-D-Glucopyranosyloxy)-3'-hydroxy-beta,beta-carotene-4,4'-dione)

PDB for NP0065814 ((3S,3'S)-3-(beta-D-Glucopyranosyloxy)-3'-hydroxy-beta,beta-carotene-4,4'-dione)

3D PDB for NP0065814 ((3S,3'S)-3-(beta-D-Glucopyranosyloxy)-3'-hydroxy-beta,beta-carotene-4,4'-dione)

SMILES for NP0065814 ((3S,3'S)-3-(beta-D-Glucopyranosyloxy)-3'-hydroxy-beta,beta-carotene-4,4'-dione)

INCHI for NP0065814 ((3S,3'S)-3-(beta-D-Glucopyranosyloxy)-3'-hydroxy-beta,beta-carotene-4,4'-dione)

Structure for NP0065814 ((3S,3'S)-3-(beta-D-Glucopyranosyloxy)-3'-hydroxy-beta,beta-carotene-4,4'-dione)

3D Structure for NP0065814 ((3S,3'S)-3-(beta-D-Glucopyranosyloxy)-3'-hydroxy-beta,beta-carotene-4,4'-dione)