Np mrd loader

Showing NP-Card for Sarcinaxanthin (NP0023004)

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Record Information
Version2.0
Created at2021-01-06 08:08:18 UTC
Updated at2021-07-15 17:40:34 UTC
NP-MRD IDNP0023004
Secondary Accession NumbersNone
Natural Product Identification
Common NameSarcinaxanthin
Provided ByNPAtlasNPAtlas Logo
Description Sarcinaxanthin is found in Cellulomonas biazotea and Sarcina. Sarcinaxanthin was first documented in 1977 (PMID: 855546). Based on a literature review very few articles have been published on (2E)-4-[(1R,3R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,3R)-3-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-2,2-dimethyl-6-methylidenecyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,2-dimethyl-4-methylidenecyclohexyl]-2-methylbut-2-en-1-ol.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0023004 (Sarcinaxanthin)


  Mrv1652307042108123D          

124125  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0023004 (Sarcinaxanthin)

     RDKit          3D

124125  0  0  0  0  0  0  0  0999 V2000
  -10.0447    2.4959   -0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6073    1.3265   -0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7266    1.2027    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6320    0.0423   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0534   -1.1178   -0.9000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.6918   -2.4399   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1695   -2.1562   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0006   -2.3986    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4930   -2.9565    1.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4524   -2.0287    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0023004 (Sarcinaxanthin)


  Mrv1652307042108123D          

124125  0  0  0  0            999 V2000
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   10.4511   -1.1589    1.3191 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8529   -0.6105    2.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8294   -2.5290    1.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2370    2.8409   -1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4454    3.2948   -0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.5717    0.4174   -0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0281   -0.2912    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3220   -0.9842   -1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.4869   -1.7480   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6786   -2.3727    2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3363   -3.0506    2.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1834   -4.0278    1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.0240   -0.3940    1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6576   -3.1172   -0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0959   -1.9477   -2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7232   -2.6418   -2.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6146    0.0101    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8069   -1.2348    1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5280    0.0577   -2.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9558    0.0279   -3.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6275   -0.0746    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8591    1.2320   -0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7828    2.5045   -0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6816    2.4191    2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2535    4.1171    1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935    0.6281    2.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942    1.7034    0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2014    0.4393    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9438    2.3561    0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5697   -0.2248    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5312   -2.4723   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5820   -3.0218    0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0023004

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C(=C(/[H])C([H])([H])[C@@]1([H])C([H])([H])C([H])([H])C(=C([H])[H])[C@@]([H])(C(\[H])=C(/[H])\C(=C(/[H])\C(\[H])=C(/[H])C(=C([H])C(\[H])=C(/[H])\C(\[H])=C(\C(\[H])=C(/[H])\C(\[H])=C(\C(\[H])=C(/[H])[C@]2([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])O[H])C2(C([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])/C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C50H72O2/c1-37(19-15-21-39(3)25-33-47-43(7)27-31-45(49(47,9)10)29-23-41(5)35-51)17-13-14-18-38(2)20-16-22-40(4)26-34-48-44(8)28-32-46(50(48,11)12)30-24-42(6)36-52/h13-26,33-34,45-48,51-52H,7-8,27-32,35-36H2,1-6,9-12H3/b14-13+,19-15+,20-16+,33-25+,34-26+,37-17+,38-18+,39-21+,40-22+,41-23+,42-24+/t45-,46-,47+,48+/m0/s1

> <INCHI_KEY>
XFXHBQLETDDGGF-XUYZKQIISA-N

> <FORMULA>
C50H72O2

> <MOLECULAR_WEIGHT>
705.124

> <EXACT_MASS>
704.553231558

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
94.12163290470706

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-4-[(1R,3R)-3-[(1E,3E,5E,9E,13E,15E,17E)-18-[(1R)-3-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-2,2-dimethyl-6-methylidenecyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,2-dimethyl-4-methylidenecyclohexyl]-2-methylbut-2-en-1-ol

> <ALOGPS_LOGP>
9.56

> <JCHEM_LOGP>
11.770051189333333

> <ALOGPS_LOGS>
-6.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.945047663195723

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.34298767186776

> <JCHEM_PKA_STRONGEST_BASIC>
-2.079706672221616

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
241.0498000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.58e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-4-[(1R,3R)-3-[(1E,3E,5E,9E,13E,15E,17E)-18-[(1R)-3-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-2,2-dimethyl-6-methylidenecyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,2-dimethyl-4-methylidenecyclohexyl]-2-methylbut-2-en-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0023004 (Sarcinaxanthin)

     RDKit          3D

124125  0  0  0  0  0  0  0  0999 V2000
  -10.0447    2.4959   -0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6073    1.3265   -0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7266    1.2027    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6320    0.0423   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0534   -1.1178   -0.9000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.6918   -2.4399   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1695   -2.1562   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0006   -2.3986    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4930   -2.9565    1.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4524   -2.0287    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7802   -1.0582    1.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5678   -1.1186   -0.7597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9614   -2.3124   -1.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0825   -0.9753    0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0638    0.0965   -1.5558 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6162    0.1439   -1.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6611    0.1148   -2.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3097    0.2041   -1.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9966    0.6739   -0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1425    0.1633   -2.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0156    0.3274   -1.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7150    0.5905   -2.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170    0.7336   -1.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636    1.2273   -2.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0103    0.8812   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0318    1.0475    0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9088    1.9952    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700    2.3002    1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452    3.0752    1.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3075    3.9843   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258    4.0515    1.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0843    3.5207    1.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4636    3.4280    1.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0023004 (Sarcinaxanthin)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0     -10.045   2.496  -0.999  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.607   1.327  -0.853  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.727   1.203   0.077  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.632   0.042  -0.096  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.053  -1.118  -0.900  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.692  -2.440  -0.443  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.169  -2.156  -0.615  0.00  0.00           C+0
HETATM    8  C   UNK     0     -15.001  -2.399   0.394  0.00  0.00           C+0
HETATM    9  C   UNK     0     -14.493  -2.957   1.646  0.00  0.00           C+0
HETATM   10  C   UNK     0     -16.452  -2.029   0.218  0.00  0.00           C+0
HETATM   11  O   UNK     0     -16.780  -1.058   1.210  0.00  0.00           O+0
HETATM   12  C   UNK     0     -10.568  -1.119  -0.760  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.961  -2.312  -1.507  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.082  -0.975   0.639  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.064   0.097  -1.556  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.616   0.144  -1.467  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.661   0.115  -2.354  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.310   0.204  -1.932  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.997   0.674  -0.507  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.143   0.163  -2.712  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.016   0.327  -1.832  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.715   0.591  -2.304  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.817   0.734  -1.269  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.464   1.227  -2.462  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.010   0.881  -0.432  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.032   1.048   0.632  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.909   1.995   0.343  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.970   2.300   1.236  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.845   3.075   1.367  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.308   3.984  -0.162  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.926   4.051   1.527  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.084   3.521   1.615  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.464   3.428   1.742  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.903   2.140   1.528  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.767   1.138   1.225  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.185   1.719   1.064  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.367   0.382   1.046  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.509  -0.296   0.575  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.985  -1.305  -0.515  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.778  -1.783  -0.481  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.987  -1.689  -1.498  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.387  -1.430  -1.056  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.670  -1.213   0.378  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.933  -1.800   0.858  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.992  -1.067   0.012  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.933  -0.341   0.500  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.059  -0.171   1.968  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.880   0.395  -0.400  0.00  0.00           C+0
HETATM   49  O   UNK     0      15.691   1.754  -0.054  0.00  0.00           O+0
HETATM   50  C   UNK     0      10.451  -1.159   1.319  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.853  -0.611   2.645  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.829  -2.529   1.498  0.00  0.00           C+0
HETATM   53  H   UNK     0      -9.237   2.841  -1.610  0.00  0.00           H+0
HETATM   54  H   UNK     0     -10.445   3.295  -0.328  0.00  0.00           H+0
HETATM   55  H   UNK     0     -11.441   1.350   1.164  0.00  0.00           H+0
HETATM   56  H   UNK     0     -12.359   2.154  -0.144  0.00  0.00           H+0
HETATM   57  H   UNK     0     -13.572   0.417  -0.634  0.00  0.00           H+0
HETATM   58  H   UNK     0     -13.028  -0.291   0.879  0.00  0.00           H+0
HETATM   59  H   UNK     0     -12.322  -0.984  -1.942  0.00  0.00           H+0
HETATM   60  H   UNK     0     -12.411  -2.757   0.535  0.00  0.00           H+0
HETATM   61  H   UNK     0     -12.458  -3.252  -1.194  0.00  0.00           H+0
HETATM   62  H   UNK     0     -14.487  -1.748  -1.550  0.00  0.00           H+0
HETATM   63  H   UNK     0     -13.679  -2.373   2.103  0.00  0.00           H+0
HETATM   64  H   UNK     0     -15.336  -3.051   2.393  0.00  0.00           H+0
HETATM   65  H   UNK     0     -14.183  -4.028   1.446  0.00  0.00           H+0
HETATM   66  H   UNK     0     -16.674  -1.592  -0.750  0.00  0.00           H+0
HETATM   67  H   UNK     0     -17.083  -2.909   0.382  0.00  0.00           H+0
HETATM   68  H   UNK     0     -16.024  -0.394   1.195  0.00  0.00           H+0
HETATM   69  H   UNK     0      -9.658  -3.117  -0.828  0.00  0.00           H+0
HETATM   70  H   UNK     0      -9.096  -1.948  -2.140  0.00  0.00           H+0
HETATM   71  H   UNK     0     -10.723  -2.642  -2.216  0.00  0.00           H+0
HETATM   72  H   UNK     0      -9.615   0.010   0.860  0.00  0.00           H+0
HETATM   73  H   UNK     0      -9.262  -1.734   0.776  0.00  0.00           H+0
HETATM   74  H   UNK     0     -10.807  -1.235   1.405  0.00  0.00           H+0
HETATM   75  H   UNK     0     -10.528   0.058  -2.533  0.00  0.00           H+0
HETATM   76  H   UNK     0      -8.249   0.178  -0.397  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.956   0.028  -3.395  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.628  -0.075   0.143  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.277   1.571  -0.658  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.859   1.232  -0.054  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.377  -0.069  -3.670  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.024   0.164  -0.759  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.706   0.614  -3.362  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.897   0.701  -3.290  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.277   0.651  -2.006  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.713   2.234  -2.345  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.909   0.295   0.488  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.063   0.511   1.517  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.783   2.505  -0.626  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.010   1.522   2.142  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.328   4.149   0.146  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.963   4.818  -0.011  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.744   3.244  -0.763  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.897   5.058   1.560  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.682   2.419   2.164  0.00  0.00           H+0
HETATM   96  H   UNK     0       7.253   4.117   1.971  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.394   0.628   2.026  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.994   1.703   0.577  0.00  0.00           H+0
HETATM   99  H   UNK     0       6.201   0.439   0.429  0.00  0.00           H+0
HETATM  100  H   UNK     0       8.944   2.356   0.719  0.00  0.00           H+0
HETATM  101  H   UNK     0       7.570  -0.225   1.522  0.00  0.00           H+0
HETATM  102  H   UNK     0      10.107   0.432  -0.070  0.00  0.00           H+0
HETATM  103  H   UNK     0       7.531  -2.472  -1.321  0.00  0.00           H+0
HETATM  104  H   UNK     0       6.988  -1.654   0.212  0.00  0.00           H+0
HETATM  105  H   UNK     0       9.834  -1.030  -2.415  0.00  0.00           H+0
HETATM  106  H   UNK     0       9.844  -2.740  -1.870  0.00  0.00           H+0
HETATM  107  H   UNK     0      11.810  -0.515  -1.627  0.00  0.00           H+0
HETATM  108  H   UNK     0      12.041  -2.276  -1.436  0.00  0.00           H+0
HETATM  109  H   UNK     0      11.922  -0.038   0.401  0.00  0.00           H+0
HETATM  110  H   UNK     0      13.169  -1.572   1.898  0.00  0.00           H+0
HETATM  111  H   UNK     0      13.120  -2.849   0.655  0.00  0.00           H+0
HETATM  112  H   UNK     0      13.895  -1.202  -1.084  0.00  0.00           H+0
HETATM  113  H   UNK     0      15.973   0.392   2.186  0.00  0.00           H+0
HETATM  114  H   UNK     0      15.169  -1.175   2.467  0.00  0.00           H+0
HETATM  115  H   UNK     0      14.212   0.391   2.402  0.00  0.00           H+0
HETATM  116  H   UNK     0      15.551   0.309  -1.471  0.00  0.00           H+0
HETATM  117  H   UNK     0      16.908   0.051  -0.332  0.00  0.00           H+0
HETATM  118  H   UNK     0      14.710   1.950  -0.054  0.00  0.00           H+0
HETATM  119  H   UNK     0      11.480  -1.373   3.189  0.00  0.00           H+0
HETATM  120  H   UNK     0      11.364   0.355   2.579  0.00  0.00           H+0
HETATM  121  H   UNK     0       9.914  -0.493   3.242  0.00  0.00           H+0
HETATM  122  H   UNK     0       8.823  -2.348   1.987  0.00  0.00           H+0
HETATM  123  H   UNK     0      10.412  -3.161   2.151  0.00  0.00           H+0
HETATM  124  H   UNK     0       9.582  -3.022   0.520  0.00  0.00           H+0
CONECT    1    2   53   54                                                  
CONECT    2    1    3   15                                                  
CONECT    3    2    4   55   56                                             
CONECT    4    3    5   57   58                                             
CONECT    5    4    6   12   59                                             
CONECT    6    5    7   60   61                                             
CONECT    7    6    8   62                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   63   64   65                                             
CONECT   10    8   11   66   67                                             
CONECT   11   10   68                                                       
CONECT   12    5   13   14   15                                             
CONECT   13   12   69   70   71                                             
CONECT   14   12   72   73   74                                             
CONECT   15   12   16    2   75                                             
CONECT   16   15   17   76                                                  
CONECT   17   16   18   77                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   78   79   80                                             
CONECT   20   18   21   81                                                  
CONECT   21   20   22   82                                                  
CONECT   22   21   23   83                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   84   85   86                                             
CONECT   25   23   26   87                                                  
CONECT   26   25   27   88                                                  
CONECT   27   26   28   89                                                  
CONECT   28   27   29   90                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   91   92   93                                             
CONECT   31   29   32   94                                                  
CONECT   32   31   33   95                                                  
CONECT   33   32   34   96                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   97   98   99                                             
CONECT   36   34   37  100                                                  
CONECT   37   36   38  101                                                  
CONECT   38   37   39   50  102                                             
CONECT   39   38   40   41                                                  
CONECT   40   39  103  104                                                  
CONECT   41   39   42  105  106                                             
CONECT   42   41   43  107  108                                             
CONECT   43   42   44   50  109                                             
CONECT   44   43   45  110  111                                             
CONECT   45   44   46  112                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46  113  114  115                                             
CONECT   48   46   49  116  117                                             
CONECT   49   48  118                                                       
CONECT   50   43   51   52   38                                             
CONECT   51   50  119  120  121                                             
CONECT   52   50  122  123  124                                             
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    3                                                            
CONECT   56    3                                                            
CONECT   57    4                                                            
CONECT   58    4                                                            
CONECT   59    5                                                            
CONECT   60    6                                                            
CONECT   61    6                                                            
CONECT   62    7                                                            
CONECT   63    9                                                            
CONECT   64    9                                                            
CONECT   65    9                                                            
CONECT   66   10                                                            
CONECT   67   10                                                            
CONECT   68   11                                                            
CONECT   69   13                                                            
CONECT   70   13                                                            
CONECT   71   13                                                            
CONECT   72   14                                                            
CONECT   73   14                                                            
CONECT   74   14                                                            
CONECT   75   15                                                            
CONECT   76   16                                                            
CONECT   77   17                                                            
CONECT   78   19                                                            
CONECT   79   19                                                            
CONECT   80   19                                                            
CONECT   81   20                                                            
CONECT   82   21                                                            
CONECT   83   22                                                            
CONECT   84   24                                                            
CONECT   85   24                                                            
CONECT   86   24                                                            
CONECT   87   25                                                            
CONECT   88   26                                                            
CONECT   89   27                                                            
CONECT   90   28                                                            
CONECT   91   30                                                            
CONECT   92   30                                                            
CONECT   93   30                                                            
CONECT   94   31                                                            
CONECT   95   32                                                            
CONECT   96   33                                                            
CONECT   97   35                                                            
CONECT   98   35                                                            
CONECT   99   35                                                            
CONECT  100   36                                                            
CONECT  101   37                                                            
CONECT  102   38                                                            
CONECT  103   40                                                            
CONECT  104   40                                                            
CONECT  105   41                                                            
CONECT  106   41                                                            
CONECT  107   42                                                            
CONECT  108   42                                                            
CONECT  109   43                                                            
CONECT  110   44                                                            
CONECT  111   44                                                            
CONECT  112   45                                                            
CONECT  113   47                                                            
CONECT  114   47                                                            
CONECT  115   47                                                            
CONECT  116   48                                                            
CONECT  117   48                                                            
CONECT  118   49                                                            
CONECT  119   51                                                            
CONECT  120   51                                                            
CONECT  121   51                                                            
CONECT  122   52                                                            
CONECT  123   52                                                            
CONECT  124   52                                                            
MASTER        0    0    0    0    0    0    0    0  124    0  250    0
END
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3D PDB for NP0023004 (Sarcinaxanthin)

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SMILES for NP0023004 (Sarcinaxanthin)
[H]OC([H])([H])C(=C(/[H])C([H])([H])[C@@]1([H])C([H])([H])C([H])([H])C(=C([H])[H])[C@@]([H])(C(\[H])=C(/[H])\C(=C(/[H])\C(\[H])=C(/[H])C(=C([H])C(\[H])=C(/[H])\C(\[H])=C(\C(\[H])=C(/[H])\C(\[H])=C(\C(\[H])=C(/[H])[C@]2([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])O[H])C2(C([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])/C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H]
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INCHI for NP0023004 (Sarcinaxanthin)
InChI=1S/C50H72O2/c1-37(19-15-21-39(3)25-33-47-43(7)27-31-45(49(47,9)10)29-23-41(5)35-51)17-13-14-18-38(2)20-16-22-40(4)26-34-48-44(8)28-32-46(50(48,11)12)30-24-42(6)36-52/h13-26,33-34,45-48,51-52H,7-8,27-32,35-36H2,1-6,9-12H3/b14-13+,19-15+,20-16+,33-25+,34-26+,37-17+,38-18+,39-21+,40-22+,41-23+,42-24+/t45-,46-,47+,48+/m0/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC50H72O2
Average Mass705.1240 Da
Monoisotopic Mass704.55323 Da
IUPAC Name(2E)-4-[(1R,3R)-3-[(1E,3E,5E,9E,13E,15E,17E)-18-[(1R)-3-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-2,2-dimethyl-6-methylidenecyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,2-dimethyl-4-methylidenecyclohexyl]-2-methylbut-2-en-1-ol
Traditional Name(2E)-4-[(1R,3R)-3-[(1E,3E,5E,9E,13E,15E,17E)-18-[(1R)-3-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-2,2-dimethyl-6-methylidenecyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,2-dimethyl-4-methylidenecyclohexyl]-2-methylbut-2-en-1-ol
CAS Registry NumberNot Available
SMILES
C\C(CO)=C/C[C@H]1CCC(=C)[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@@H]2C(=C)CC[C@H](C\C=C(/C)CO)C2(C)C)C1(C)C
InChI Identifier
InChI=1S/C50H72O2/c1-37(19-15-21-39(3)25-33-47-43(7)27-31-45(49(47,9)10)29-23-41(5)35-51)17-13-14-18-38(2)20-16-22-40(4)26-34-48-44(8)28-32-46(50(48,11)12)30-24-42(6)36-52/h13-26,33-34,45-48,51-52H,7-8,27-32,35-36H2,1-6,9-12H3/b14-13+,19-15+,20-16+,33-25+,34-26+,37-17+,38-18+,39-21+,40-22+,41-23+,42-24+/t45-,46-,47+,48+/m0/s1
InChI KeyXFXHBQLETDDGGF-XUYZKQIISA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Cellulomonas biazotea-
SarcinaNPAtlas
Species Where Detected
Species NameSourceReference
Micrococcus luteusKNApSAcK Database
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP9.56ALOGPS
logP11.77ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)16.34ChemAxon
pKa (Strongest Basic)-2.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity241.05 m³·mol⁻¹ChemAxon
Polarizability94.12 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA004765  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9116771  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10941542  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Hertzberg S, Liaaen-Jensen S: Bacterial carotenoids. LIII. C50-carotenoids. 19. Absolute configuration of sarcinaxanthin and sarcinaxanthin mono-beta-d-glucoside. Isolation of sarcinaxanthin diglycoside. Acta Chem Scand B. 1977;B31(3):215-8. [PubMed:855546  ]