NP-MRD: Showing NP-Card for Rhodovibrin (NP0003889)

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Record Information

Version

2.0

Created at

2020-12-09 01:26:30 UTC

Updated at

2021-07-15 16:47:39 UTC

NP-MRD ID

NP0003889

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rhodovibrin

Provided By

NPAtlas

Description

(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28Z)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaen-2-ol belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Rhodovibrin is found in Afifella marina, Chromatium sp., Rhodobium, Rhodomicrobium vannielii, Rhodospirillum rubrum, Thiocapsa roseopersicina and Thiocapsa roseopersicina 5813. Rhodovibrin was first documented in 2001 (PMID: 11594059). Based on a literature review very few articles have been published on (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28Z)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaen-2-ol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117493D          

103102  0  0  0  0            999 V2000
   15.1954    0.3906    2.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5868    1.0650    1.3444 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0228    0.4377    0.2439 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5089    1.5431   -0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2881   -0.3811    0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9777   -0.2878   -0.5409 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2364   -1.3598    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9512   -1.3586    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0359   -0.3294   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3746    1.0308   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7162   -0.5367    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6694    0.3873   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3880    0.0576   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3155    0.9821   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5284    2.3756   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0015    0.5595   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9894    1.5300   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7597    0.4943   -0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    1.1022   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1196    2.4922   -0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995    0.3088   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552    0.7440   -0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638   -0.1288   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146    0.3298   -0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3309   -0.4842   -0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1079   -1.9179   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7112    0.0155   -0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7772   -0.7054   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1514   -0.2500   -0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1892   -1.0934   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8778   -2.4978   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5598   -0.6313   -0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6111   -1.3954   -0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9891   -0.8848   -0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9845   -1.7116   -0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7454   -3.1595   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4164   -1.3051   -0.5778 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.6473    0.1501   -0.7082 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.2778    0.9315    0.5160 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.1386    0.5466    1.7350 C   0  0  2  0  0  0  0  0  0  0  0  0
  -16.5535    0.8210    1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7378    1.5569    2.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8942   -0.7361    2.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9224    1.1856    3.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2628   -0.1916    2.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0371   -0.1984    2.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6772    1.8296   -1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8125    2.4323   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3038    1.1225   -1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6189   -0.8209   -0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1327   -1.1900    1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0514    0.3614    0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7350   -0.9379   -1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5015    0.3084   -1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8240   -2.2713    0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5349   -2.2760    0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5568    1.7682   -0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4356    1.1915   -1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3014    1.3870   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4398   -1.5222    0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8174    1.3867   -0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2060   -0.9488    0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5684    2.9122   -0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1924    2.4545   -1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0729    2.9350    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9754   -0.4550    0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2234    2.1407   -0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0359   -0.4196   -0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9068    2.9122   -1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5237   -1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0781    3.1587   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164   -0.7399   -0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2305    1.7520   -0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527   -1.1709   -0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159    1.3648   -0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2404   -1.9762    0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9449   -2.5023   -1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9504   -2.3665    0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8327    1.0826   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6087   -1.7957   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3583    0.7852   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4299   -2.9273   -1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7185   -3.1375    0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1167   -2.6336    0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7585    0.4294   -0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4896   -2.4536   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1175    0.1460   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0646   -3.5379   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2467   -3.1842    0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7114   -3.7100   -0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9953   -1.8009    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8363   -1.8101   -1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0937    0.5779   -1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7323    0.3293   -0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4714    2.0315    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2403    0.8107    0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5735    1.7559    0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9039   -0.0301    0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2617    0.8524    2.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1888    1.2203    3.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6449    1.6443    2.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.6150   -1.0270    2.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  9 10  1  0  0  0  0
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  7 55  1  0  0  0  0
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 42102  1  0  0  0  0
 43103  1  0  0  0  0
M  END

     RDKit          3D

103102  0  0  0  0  0  0  0  0999 V2000
   15.1954    0.3906    2.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5868    1.0650    1.3444 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0228    0.4377    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5089    1.5431   -0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2881   -0.3811    0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9777   -0.2878   -0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2364   -1.3598    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9512   -1.3586    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0359   -0.3294   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3746    1.0308   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7162   -0.5367    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6694    0.3873   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3880    0.0576   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3155    0.9821   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5284    2.3756   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9894    1.5300   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1196    2.4922   -0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995    0.3088   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9638   -0.1288   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146    0.3298   -0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1079   -1.9179   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7772   -0.7054   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1514   -0.2500   -0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8778   -2.4978   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5598   -0.6313   -0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.9891   -0.8848   -0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9845   -1.7116   -0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117493D          

103102  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0003889

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(=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(\[H])=C(\C(\[H])=C(\[H])C([H])([H])C(OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])/C([H])([H])[H])/C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H60O2/c1-34(22-14-24-36(3)26-16-28-38(5)30-18-32-40(7,8)42)20-12-13-21-35(2)23-15-25-37(4)27-17-29-39(6)31-19-33-41(9,10)43-11/h12-17,19-29,31,42H,18,30,32-33H2,1-11H3/b13-12+,22-14+,23-15+,26-16+,27-17+,31-19-,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+

> <INCHI_KEY>
CGEVWQFVGBQXOA-NNRKTGKRSA-N

> <FORMULA>
C41H60O2

> <MOLECULAR_WEIGHT>
584.929

> <EXACT_MASS>
584.459331172

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
80.0656522410035

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28Z)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaen-2-ol

> <ALOGPS_LOGP>
9.10

> <JCHEM_LOGP>
10.081966259

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.60781340654876

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2202228730011888

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
205.64600000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28Z)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaen-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 32 85  1  0
 33 86  1  0
 34 87  1  0
 36 88  1  0
 36 89  1  0
 36 90  1  0
 37 91  1  0
 37 92  1  0
 38 93  1  0
 38 94  1  0
 39 95  1  0
 39 96  1  0
 41 97  1  0
 41 98  1  0
 41 99  1  0
 42100  1  0
 42101  1  0
 42102  1  0
 43103  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      15.195   0.391   2.447  0.00  0.00           C+0
HETATM    2  O   UNK     0      15.587   1.065   1.344  0.00  0.00           O+0
HETATM    3  C   UNK     0      16.023   0.438   0.244  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.509   1.543  -0.771  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.288  -0.381   0.474  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.978  -0.288  -0.541  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.236  -1.360   0.072  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.951  -1.359   0.251  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.036  -0.329  -0.090  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.375   1.031  -0.518  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.716  -0.537   0.084  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.669   0.387  -0.202  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.388   0.058  -0.040  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.316   0.982  -0.316  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.528   2.376  -0.716  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.002   0.560  -0.205  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.989   1.530  -0.481  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.760   0.494  -0.298  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.501   1.102  -0.491  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.120   2.492  -0.854  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.399   0.309  -0.363  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.055   0.744  -0.501  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.964  -0.129  -0.404  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.315   0.330  -0.541  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.331  -0.484  -0.455  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.108  -1.918  -0.217  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.711   0.016  -0.554  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.777  -0.705  -0.488  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.151  -0.250  -0.575  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.189  -1.093  -0.464  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.878  -2.498  -0.247  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.560  -0.631  -0.588  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.611  -1.395  -0.481  0.00  0.00           C+0
HETATM   34  C   UNK     0     -11.989  -0.885  -0.618  0.00  0.00           C+0
HETATM   35  C   UNK     0     -12.985  -1.712  -0.490  0.00  0.00           C+0
HETATM   36  C   UNK     0     -12.745  -3.159  -0.209  0.00  0.00           C+0
HETATM   37  C   UNK     0     -14.416  -1.305  -0.578  0.00  0.00           C+0
HETATM   38  C   UNK     0     -14.647   0.150  -0.708  0.00  0.00           C+0
HETATM   39  C   UNK     0     -14.278   0.932   0.516  0.00  0.00           C+0
HETATM   40  C   UNK     0     -15.139   0.547   1.735  0.00  0.00           C+0
HETATM   41  C   UNK     0     -16.553   0.821   1.328  0.00  0.00           C+0
HETATM   42  C   UNK     0     -14.738   1.557   2.804  0.00  0.00           C+0
HETATM   43  O   UNK     0     -14.894  -0.736   2.187  0.00  0.00           O+0
HETATM   44  H   UNK     0      14.922   1.186   3.226  0.00  0.00           H+0
HETATM   45  H   UNK     0      14.263  -0.192   2.366  0.00  0.00           H+0
HETATM   46  H   UNK     0      16.037  -0.198   2.884  0.00  0.00           H+0
HETATM   47  H   UNK     0      15.677   1.830  -1.427  0.00  0.00           H+0
HETATM   48  H   UNK     0      16.813   2.432  -0.231  0.00  0.00           H+0
HETATM   49  H   UNK     0      17.304   1.123  -1.408  0.00  0.00           H+0
HETATM   50  H   UNK     0      17.619  -0.821  -0.482  0.00  0.00           H+0
HETATM   51  H   UNK     0      17.133  -1.190   1.200  0.00  0.00           H+0
HETATM   52  H   UNK     0      18.051   0.361   0.851  0.00  0.00           H+0
HETATM   53  H   UNK     0      15.735  -0.938  -1.283  0.00  0.00           H+0
HETATM   54  H   UNK     0      14.502   0.308  -1.343  0.00  0.00           H+0
HETATM   55  H   UNK     0      14.824  -2.271   0.434  0.00  0.00           H+0
HETATM   56  H   UNK     0      12.535  -2.276   0.740  0.00  0.00           H+0
HETATM   57  H   UNK     0      11.557   1.768  -0.185  0.00  0.00           H+0
HETATM   58  H   UNK     0      12.436   1.192  -1.591  0.00  0.00           H+0
HETATM   59  H   UNK     0      13.301   1.387  -0.011  0.00  0.00           H+0
HETATM   60  H   UNK     0      10.440  -1.522   0.488  0.00  0.00           H+0
HETATM   61  H   UNK     0       9.817   1.387  -0.567  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.206  -0.949   0.314  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.568   2.912  -0.915  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.192   2.454  -1.617  0.00  0.00           H+0
HETATM   65  H   UNK     0       8.073   2.935   0.105  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.975  -0.455   0.085  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.223   2.141  -0.688  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.036  -0.420  -0.085  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.907   2.912  -1.553  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.212   2.524  -1.525  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.078   3.159  -0.002  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.616  -0.740  -0.130  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.231   1.752  -0.678  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.653  -1.171  -0.227  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.516   1.365  -0.705  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.240  -1.976   0.478  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.945  -2.502  -1.135  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.950  -2.366   0.358  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.833   1.083  -0.706  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.609  -1.796  -0.369  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.358   0.785  -0.737  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.430  -2.927  -1.194  0.00  0.00           H+0
HETATM   83  H   UNK     0      -8.719  -3.138   0.044  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.117  -2.634   0.559  0.00  0.00           H+0
HETATM   85  H   UNK     0      -9.758   0.429  -0.784  0.00  0.00           H+0
HETATM   86  H   UNK     0     -10.490  -2.454  -0.284  0.00  0.00           H+0
HETATM   87  H   UNK     0     -12.117   0.146  -0.852  0.00  0.00           H+0
HETATM   88  H   UNK     0     -12.065  -3.538  -0.987  0.00  0.00           H+0
HETATM   89  H   UNK     0     -12.247  -3.184   0.783  0.00  0.00           H+0
HETATM   90  H   UNK     0     -13.711  -3.710  -0.177  0.00  0.00           H+0
HETATM   91  H   UNK     0     -14.995  -1.801   0.232  0.00  0.00           H+0
HETATM   92  H   UNK     0     -14.836  -1.810  -1.543  0.00  0.00           H+0
HETATM   93  H   UNK     0     -14.094   0.578  -1.601  0.00  0.00           H+0
HETATM   94  H   UNK     0     -15.732   0.329  -0.976  0.00  0.00           H+0
HETATM   95  H   UNK     0     -14.471   2.031   0.327  0.00  0.00           H+0
HETATM   96  H   UNK     0     -13.240   0.811   0.859  0.00  0.00           H+0
HETATM   97  H   UNK     0     -16.573   1.756   0.718  0.00  0.00           H+0
HETATM   98  H   UNK     0     -16.904  -0.030   0.684  0.00  0.00           H+0
HETATM   99  H   UNK     0     -17.262   0.852   2.181  0.00  0.00           H+0
HETATM  100  H   UNK     0     -15.189   1.220   3.760  0.00  0.00           H+0
HETATM  101  H   UNK     0     -13.645   1.644   2.894  0.00  0.00           H+0
HETATM  102  H   UNK     0     -15.150   2.546   2.514  0.00  0.00           H+0
HETATM  103  H   UNK     0     -15.615  -1.027   2.787  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3   47   48   49                                             
CONECT    5    3   50   51   52                                             
CONECT    6    3    7   53   54                                             
CONECT    7    6    8   55                                                  
CONECT    8    7    9   56                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   57   58   59                                             
CONECT   11    9   12   60                                                  
CONECT   12   11   13   61                                                  
CONECT   13   12   14   62                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   63   64   65                                             
CONECT   16   14   17   66                                                  
CONECT   17   16   18   67                                                  
CONECT   18   17   19   68                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   69   70   71                                             
CONECT   21   19   22   72                                                  
CONECT   22   21   23   73                                                  
CONECT   23   22   24   74                                                  
CONECT   24   23   25   75                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   76   77   78                                             
CONECT   27   25   28   79                                                  
CONECT   28   27   29   80                                                  
CONECT   29   28   30   81                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   82   83   84                                             
CONECT   32   30   33   85                                                  
CONECT   33   32   34   86                                                  
CONECT   34   33   35   87                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   88   89   90                                             
CONECT   37   35   38   91   92                                             
CONECT   38   37   39   93   94                                             
CONECT   39   38   40   95   96                                             
CONECT   40   39   41   42   43                                             
CONECT   41   40   97   98   99                                             
CONECT   42   40  100  101  102                                             
CONECT   43   40  103                                                       
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    5                                                            
CONECT   52    5                                                            
CONECT   53    6                                                            
CONECT   54    6                                                            
CONECT   55    7                                                            
CONECT   56    8                                                            
CONECT   57   10                                                            
CONECT   58   10                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   12                                                            
CONECT   62   13                                                            
CONECT   63   15                                                            
CONECT   64   15                                                            
CONECT   65   15                                                            
CONECT   66   16                                                            
CONECT   67   17                                                            
CONECT   68   18                                                            
CONECT   69   20                                                            
CONECT   70   20                                                            
CONECT   71   20                                                            
CONECT   72   21                                                            
CONECT   73   22                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   26                                                            
CONECT   77   26                                                            
CONECT   78   26                                                            
CONECT   79   27                                                            
CONECT   80   28                                                            
CONECT   81   29                                                            
CONECT   82   31                                                            
CONECT   83   31                                                            
CONECT   84   31                                                            
CONECT   85   32                                                            
CONECT   86   33                                                            
CONECT   87   34                                                            
CONECT   88   36                                                            
CONECT   89   36                                                            
CONECT   90   36                                                            
CONECT   91   37                                                            
CONECT   92   37                                                            
CONECT   93   38                                                            
CONECT   94   38                                                            
CONECT   95   39                                                            
CONECT   96   39                                                            
CONECT   97   41                                                            
CONECT   98   41                                                            
CONECT   99   41                                                            
CONECT  100   42                                                            
CONECT  101   42                                                            
CONECT  102   42                                                            
CONECT  103   43                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  204    0
END

RDKit          3D

103102  0  0  0  0  0  0  0  0999 V2000
   15.1954    0.3906    2.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5868    1.0650    1.3444 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0228    0.4377    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5089    1.5431   -0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2881   -0.3811    0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9777   -0.2878   -0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2364   -1.3598    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9512   -1.3586    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0359   -0.3294   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3746    1.0308   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7162   -0.5367    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6694    0.3873   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3880    0.0576   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3155    0.9821   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5284    2.3756   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0015    0.5595   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9894    1.5300   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7597    0.4943   -0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    1.1022   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1196    2.4922   -0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995    0.3088   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552    0.7440   -0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638   -0.1288   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146    0.3298   -0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3309   -0.4842   -0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1079   -1.9179   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7112    0.0155   -0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7772   -0.7054   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1514   -0.2500   -0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1892   -1.0934   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8778   -2.4978   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5598   -0.6313   -0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6111   -1.3954   -0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9891   -0.8848   -0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9845   -1.7116   -0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7454   -3.1595   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4164   -1.3051   -0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6473    0.1501   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2778    0.9315    0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1386    0.5466    1.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5535    0.8210    1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7378    1.5569    2.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8942   -0.7361    2.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9224    1.1856    3.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2628   -0.1916    2.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0371   -0.1984    2.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6772    1.8296   -1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8125    2.4323   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3038    1.1225   -1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6189   -0.8209   -0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1327   -1.1900    1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0514    0.3614    0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7350   -0.9379   -1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₁H₆₀O₂

Average Mass

584.9290 Da

Monoisotopic Mass

584.45933 Da

IUPAC Name

(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28Z)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaen-2-ol

Traditional Name

(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28Z)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaen-2-ol

CAS Registry Number

Not Available

SMILES

COC(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)CCCC(C)(C)O

InChI Identifier

InChI=1S/C41H60O2/c1-34(22-14-24-36(3)26-16-28-38(5)30-18-32-40(7,8)42)20-12-13-21-35(2)23-15-25-37(4)27-17-29-39(6)31-19-33-41(9,10)43-11/h12-17,19-29,31,42H,18,30,32-33H2,1-11H3/b13-12+,22-14+,23-15+,26-16+,27-17+,31-19-,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+

InChI Key

CGEVWQFVGBQXOA-NNRKTGKRSA-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
Afifella marina	LOTUS Database	35616633
Chromatium sp.	Plant	KNApSAcK
Rhodobium	NPAtlas	11594059
Rhodomicrobium vannielii	Bacteria	KNApSAcK
Rhodospirillum rubrum	Bacteria	KNApSAcK
Thiocapsa roseopersicina	LOTUS Database	35616633
Thiocapsa roseopersicina 5813	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
Ether
Dialkyl ether
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	10.08	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	18.61	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	205.65 m³·mol⁻¹	ChemAxon
Polarizability	80.07 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

NPAtlas ID

NPA005669

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

16736326

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20055172

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Qian P, Saiki K, Mizoguchi T, Hara K, Sashima T, Fujii R, Koyama Y: Time-dependent changes in the carotenoid composition and preferential binding of spirilloxanthin to the reaction center and anhydrorhodovibrin to the LH1 antenna complex in Rhodobium marinum. Photochem Photobiol. 2001 Sep;74(3):444-52. doi: 10.1562/0031-8655(2001)074<0444:tdcitc>2.0.co;2. [PubMed:11594059 ]

Showing NP-Card for Rhodovibrin (NP0003889)

MOL for NP0003889 (Rhodovibrin)

3D MOL for NP0003889 (Rhodovibrin)

3D SDF for NP0003889 (Rhodovibrin)

3D-SDF for NP0003889 (Rhodovibrin)

PDB for NP0003889 (Rhodovibrin)

3D PDB for NP0003889 (Rhodovibrin)

SMILES for NP0003889 (Rhodovibrin)

INCHI for NP0003889 (Rhodovibrin)

Structure for NP0003889 (Rhodovibrin)

3D Structure for NP0003889 (Rhodovibrin)