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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (5) Show 5 proteins XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:05:23 UTC

Update Date

2021-10-01 23:18:40 UTC

HMDB ID

HMDB0258483

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Staphyloxanthin

Description

Staphyloxanthin belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Staphyloxanthin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Staphyloxanthin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Staphyloxanthin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112122052D          

 59 59  0  0  0  0            999 V2000
   -5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 O   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  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -21.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -23.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 O   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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  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  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  4  0  0  0
 38 39  2  0  0  0  0
 39 40  1  4  0  0  0
 40 41  2  0  0  0  0
 41 42  1  4  0  0  0
 43 41  1  4  0  0  0
 43 44  2  0  0  0  0
 45 44  1  4  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 36 54  1  0  0  0  0
 32 55  1  0  0  0  0
 28 56  1  0  0  0  0
 22 57  1  0  0  0  0
 21 58  1  0  0  0  0
 20 59  1  0  0  0  0
M  END

HMDB0258483
     RDKit          3D
Staphyloxanthin
137137  0  0  0  0  0  0  0  0999 V2000
   17.4258   -0.3628    1.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5895    0.6749    0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5156    0.4860   -0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9278    0.5750   -1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0233   -0.9113   -0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6476   -1.1561   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1077   -2.4965   -0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8584   -2.9310   -2.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9737   -2.2565   -2.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5405   -2.0500   -2.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2870   -1.0920   -1.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8393   -1.0817   -1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8706   -0.8049   -2.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4819   -0.7700   -1.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4932    0.3975   -0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2955    1.3743   -0.9219 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7460    0.6376    0.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    1.9052    1.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0840    1.9827    2.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730    1.6930    2.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9117    2.4205    1.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3770    1.5956    0.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038    1.3425    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214    1.9597    1.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4516    0.4262   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4041   -0.3249   -1.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    0.2213   -0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8939    0.8539    0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1674    0.7076    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161   -0.2055   -0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334   -1.2596   -1.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3318   -0.0551   -0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3946   -0.8204   -0.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6423   -0.6284   -0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3749    0.3765    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7966    1.5689    0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7069    0.0766    0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7021    0.8257    0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9664    0.5289    0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3842   -0.9313    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4801   -1.1714    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0066   -2.5303   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5689   -0.4978    1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8091   -0.7419    1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7501   -1.7379    0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0488   -1.6447    1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4548   -0.5015    2.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9631   -2.7164    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0577   -2.2390   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8851   -1.1787    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.9748    0.0434   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2354    0.3679   -1.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8202    1.0738    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2484    3.8044    1.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685    4.0856   -0.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3441    4.3649    2.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1709    5.2013    1.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2052    3.4600    2.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9918    3.4933    4.2916 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4676   -0.2611    1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2536   -0.2107    2.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0959   -1.3842    1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0707    1.6652    1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5820    0.7718    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9251    1.2837   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4516    1.3194   -0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4551   -0.3976   -1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9664    0.9302   -2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9211   -0.8917   -2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7613   -1.6292   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8119   -1.1116    0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9633   -0.3032   -0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3520   -2.7920    0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9869   -3.2016   -0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8676   -3.0623   -2.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5140   -4.0194   -2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9394   -2.8815   -3.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4181   -1.2841   -3.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0267   -2.9995   -2.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0582   -1.6217   -3.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8269   -1.3829   -0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5207   -0.0405   -1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5793   -2.0594   -0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6697   -0.3345   -0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8512   -1.5647   -2.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0019    0.2398   -2.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4101   -1.7369   -0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7739   -0.6534   -2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0266    2.0209    1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6177    2.6753    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5359    1.3889    3.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9752    2.5391    2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189   -0.6756   -2.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8477   -1.1392   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141    0.3649   -1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967   -0.5091   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5389    1.6940    0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280    1.4301    0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3641   -2.0089   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7355   -1.8972   -0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1351   -0.9555   -2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5765    0.7526    0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1380   -1.6909   -1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3152   -1.3668   -1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2293    2.1795   -0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2515    1.4492    1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6361    2.2818    0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8903   -0.8620   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3710    1.7968    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7137    1.0056    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3205   -1.0019   -0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4502   -3.0537    0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6106   -2.2368   -1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0880   -3.0828   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2227    0.4130    1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3166    0.0503    1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4908   -2.5539    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8685   -0.6312    2.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2055    0.4608    1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5214   -0.4820    2.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3853   -3.2427    1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3688   -3.5241    0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5502   -1.9868   -1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6988   -3.1749   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.4493   -1.3980    1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5312    1.3320   -1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1539    0.4200   -1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
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 58136  1  0
 59137  1  0
M  END


  Mrv1652309112122052D          

 59 59  0  0  0  0            999 V2000
   -5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 O   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  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -21.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -23.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 O   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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  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  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  4  0  0  0
 38 39  2  0  0  0  0
 39 40  1  4  0  0  0
 40 41  2  0  0  0  0
 41 42  1  4  0  0  0
 43 41  1  4  0  0  0
 43 44  2  0  0  0  0
 45 44  1  4  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 36 54  1  0  0  0  0
 32 55  1  0  0  0  0
 28 56  1  0  0  0  0
 22 57  1  0  0  0  0
 21 58  1  0  0  0  0
 20 59  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258483

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)CCCCCCCCCCC(=O)OCC1OC(OC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C51H78O8/c1-10-39(4)26-17-15-13-11-12-14-16-18-36-46(52)57-37-45-47(53)48(54)49(55)51(58-45)59-50(56)44(9)35-24-34-43(8)33-23-31-41(6)28-20-19-27-40(5)30-22-32-42(7)29-21-25-38(2)3/h19-20,22-25,27-28,30-35,39,45,47-49,51,53-55H,10-18,21,26,29,36-37H2,1-9H3

> <INCHI_KEY>
PDOUICUKTQRPHO-UHFFFAOYSA-N

> <FORMULA>
C51H78O8

> <MOLECULAR_WEIGHT>
819.177

> <EXACT_MASS>
818.569669472

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
100.73963402573216

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-{[(12-methyltetradecanoyl)oxy]methyl}oxan-2-yl 2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoate

> <ALOGPS_LOGP>
9.16

> <JCHEM_LOGP>
12.450218433666667

> <ALOGPS_LOGS>
-6.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.2090019832632

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.197274382977161

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491055724468664

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000001

> <JCHEM_REFRACTIVITY>
252.1706000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.71e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-{[(12-methyltetradecanoyl)oxy]methyl}oxan-2-yl 2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258483
     RDKit          3D
Staphyloxanthin
137137  0  0  0  0  0  0  0  0999 V2000
   17.4258   -0.3628    1.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5895    0.6749    0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5156    0.4860   -0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9278    0.5750   -1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0233   -0.9113   -0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6476   -1.1561   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1077   -2.4965   -0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8584   -2.9310   -2.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9737   -2.2565   -2.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5405   -2.0500   -2.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2870   -1.0920   -1.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8393   -1.0817   -1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8706   -0.8049   -2.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4819   -0.7700   -1.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4932    0.3975   -0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2955    1.3743   -0.9219 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7460    0.6376    0.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    1.9052    1.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0840    1.9827    2.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730    1.6930    2.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9117    2.4205    1.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3770    1.5956    0.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
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HETATM   48  C   UNK     0      29.341 -41.580   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      29.341 -43.120   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      30.675 -43.890   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      30.675 -45.430   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      32.008 -46.200   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      29.341 -46.200   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      24.006 -29.260   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      21.339 -24.640   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      18.672 -20.020   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      16.004 -15.400   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      13.337 -13.860   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      10.669 -15.400   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   59                                                  
CONECT   21   20   22   58                                                  
CONECT   22   21   23   57                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   19                                                       
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   56                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   55                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   54                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   36                                                            
CONECT   55   32                                                            
CONECT   56   28                                                            
CONECT   57   22                                                            
CONECT   58   21                                                            
CONECT   59   20                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  118    0
END

COMPND    HMDB0258483
HETATM    1  C1  UNL     1      17.426  -0.363   1.577  1.00  0.00           C  
HETATM    2  C2  UNL     1      16.589   0.675   0.870  1.00  0.00           C  
HETATM    3  C3  UNL     1      16.516   0.486  -0.618  1.00  0.00           C  
HETATM    4  C4  UNL     1      17.928   0.575  -1.163  1.00  0.00           C  
HETATM    5  C5  UNL     1      16.023  -0.911  -0.979  1.00  0.00           C  
HETATM    6  C6  UNL     1      14.648  -1.156  -0.398  1.00  0.00           C  
HETATM    7  C7  UNL     1      14.108  -2.496  -0.687  1.00  0.00           C  
HETATM    8  C8  UNL     1      13.858  -2.931  -2.050  1.00  0.00           C  
HETATM    9  C9  UNL     1      12.974  -2.257  -2.998  1.00  0.00           C  
HETATM   10  C10 UNL     1      11.540  -2.050  -2.620  1.00  0.00           C  
HETATM   11  C11 UNL     1      11.287  -1.092  -1.512  1.00  0.00           C  
HETATM   12  C12 UNL     1       9.839  -1.082  -1.137  1.00  0.00           C  
HETATM   13  C13 UNL     1       8.871  -0.805  -2.227  1.00  0.00           C  
HETATM   14  C14 UNL     1       7.482  -0.770  -1.497  1.00  0.00           C  
HETATM   15  C15 UNL     1       7.493   0.397  -0.623  1.00  0.00           C  
HETATM   16  O1  UNL     1       8.295   1.374  -0.922  1.00  0.00           O  
HETATM   17  O2  UNL     1       6.746   0.638   0.528  1.00  0.00           O  
HETATM   18  C16 UNL     1       6.928   1.905   1.190  1.00  0.00           C  
HETATM   19  C17 UNL     1       6.084   1.983   2.413  1.00  0.00           C  
HETATM   20  O3  UNL     1       4.773   1.693   2.302  1.00  0.00           O  
HETATM   21  C18 UNL     1       3.912   2.420   1.587  1.00  0.00           C  
HETATM   22  O4  UNL     1       3.377   1.596   0.565  1.00  0.00           O  
HETATM   23  C19 UNL     1       2.004   1.343   0.462  1.00  0.00           C  
HETATM   24  O5  UNL     1       1.321   1.960   1.270  1.00  0.00           O  
HETATM   25  C20 UNL     1       1.452   0.426  -0.502  1.00  0.00           C  
HETATM   26  C21 UNL     1       2.404  -0.325  -1.385  1.00  0.00           C  
HETATM   27  C22 UNL     1       0.156   0.221  -0.635  1.00  0.00           C  
HETATM   28  C23 UNL     1      -0.894   0.854   0.093  1.00  0.00           C  
HETATM   29  C24 UNL     1      -2.167   0.708   0.133  1.00  0.00           C  
HETATM   30  C25 UNL     1      -3.016  -0.206  -0.556  1.00  0.00           C  
HETATM   31  C26 UNL     1      -2.533  -1.260  -1.433  1.00  0.00           C  
HETATM   32  C27 UNL     1      -4.332  -0.055  -0.329  1.00  0.00           C  
HETATM   33  C28 UNL     1      -5.395  -0.820  -0.862  1.00  0.00           C  
HETATM   34  C29 UNL     1      -6.642  -0.628  -0.649  1.00  0.00           C  
HETATM   35  C30 UNL     1      -7.375   0.376   0.130  1.00  0.00           C  
HETATM   36  C31 UNL     1      -6.797   1.569   0.712  1.00  0.00           C  
HETATM   37  C32 UNL     1      -8.707   0.077   0.165  1.00  0.00           C  
HETATM   38  C33 UNL     1      -9.702   0.826   0.816  1.00  0.00           C  
HETATM   39  C34 UNL     1     -10.966   0.529   0.928  1.00  0.00           C  
HETATM   40  C35 UNL     1     -11.384  -0.931   0.203  1.00  0.00           C  
HETATM   41  C36 UNL     1     -12.480  -1.171   0.350  1.00  0.00           C  
HETATM   42  C37 UNL     1     -13.007  -2.530  -0.279  1.00  0.00           C  
HETATM   43  C38 UNL     1     -13.569  -0.498   1.082  1.00  0.00           C  
HETATM   44  C39 UNL     1     -14.809  -0.742   1.230  1.00  0.00           C  
HETATM   45  C40 UNL     1     -15.750  -1.738   0.796  1.00  0.00           C  
HETATM   46  C41 UNL     1     -17.049  -1.645   1.171  1.00  0.00           C  
HETATM   47  C42 UNL     1     -17.455  -0.502   2.013  1.00  0.00           C  
HETATM   48  C43 UNL     1     -17.963  -2.716   0.800  1.00  0.00           C  
HETATM   49  C44 UNL     1     -19.058  -2.239  -0.118  1.00  0.00           C  
HETATM   50  C45 UNL     1     -19.885  -1.179   0.445  1.00  0.00           C  
HETATM   51  C46 UNL     1     -19.975   0.043  -0.127  1.00  0.00           C  
HETATM   52  C47 UNL     1     -19.235   0.368  -1.365  1.00  0.00           C  
HETATM   53  C48 UNL     1     -20.820   1.074   0.510  1.00  0.00           C  
HETATM   54  C49 UNL     1       4.248   3.804   1.285  1.00  0.00           C  
HETATM   55  O6  UNL     1       4.569   4.086  -0.079  1.00  0.00           O  
HETATM   56  C50 UNL     1       5.344   4.365   2.121  1.00  0.00           C  
HETATM   57  O7  UNL     1       6.171   5.201   1.294  1.00  0.00           O  
HETATM   58  C51 UNL     1       6.205   3.460   2.917  1.00  0.00           C  
HETATM   59  O8  UNL     1       5.992   3.493   4.292  1.00  0.00           O  
HETATM   60  H1  UNL     1      18.468  -0.261   1.278  1.00  0.00           H  
HETATM   61  H2  UNL     1      17.254  -0.211   2.677  1.00  0.00           H  
HETATM   62  H3  UNL     1      17.096  -1.384   1.357  1.00  0.00           H  
HETATM   63  H4  UNL     1      17.071   1.665   1.053  1.00  0.00           H  
HETATM   64  H5  UNL     1      15.582   0.772   1.335  1.00  0.00           H  
HETATM   65  H6  UNL     1      15.925   1.284  -1.040  1.00  0.00           H  
HETATM   66  H7  UNL     1      18.452   1.319  -0.528  1.00  0.00           H  
HETATM   67  H8  UNL     1      18.455  -0.398  -1.011  1.00  0.00           H  
HETATM   68  H9  UNL     1      17.966   0.930  -2.214  1.00  0.00           H  
HETATM   69  H10 UNL     1      15.921  -0.892  -2.084  1.00  0.00           H  
HETATM   70  H11 UNL     1      16.761  -1.629  -0.623  1.00  0.00           H  
HETATM   71  H12 UNL     1      14.812  -1.112   0.722  1.00  0.00           H  
HETATM   72  H13 UNL     1      13.963  -0.303  -0.611  1.00  0.00           H  
HETATM   73  H14 UNL     1      13.352  -2.792   0.099  1.00  0.00           H  
HETATM   74  H15 UNL     1      14.987  -3.202  -0.333  1.00  0.00           H  
HETATM   75  H16 UNL     1      14.868  -3.062  -2.590  1.00  0.00           H  
HETATM   76  H17 UNL     1      13.514  -4.019  -2.009  1.00  0.00           H  
HETATM   77  H18 UNL     1      12.939  -2.881  -3.935  1.00  0.00           H  
HETATM   78  H19 UNL     1      13.418  -1.284  -3.407  1.00  0.00           H  
HETATM   79  H20 UNL     1      11.027  -3.000  -2.421  1.00  0.00           H  
HETATM   80  H21 UNL     1      11.058  -1.622  -3.566  1.00  0.00           H  
HETATM   81  H22 UNL     1      11.827  -1.383  -0.590  1.00  0.00           H  
HETATM   82  H23 UNL     1      11.521  -0.040  -1.813  1.00  0.00           H  
HETATM   83  H24 UNL     1       9.579  -2.059  -0.604  1.00  0.00           H  
HETATM   84  H25 UNL     1       9.670  -0.335  -0.306  1.00  0.00           H  
HETATM   85  H26 UNL     1       8.851  -1.565  -2.997  1.00  0.00           H  
HETATM   86  H27 UNL     1       9.002   0.240  -2.560  1.00  0.00           H  
HETATM   87  H28 UNL     1       7.410  -1.737  -0.993  1.00  0.00           H  
HETATM   88  H29 UNL     1       6.774  -0.653  -2.359  1.00  0.00           H  
HETATM   89  H30 UNL     1       8.027   2.021   1.441  1.00  0.00           H  
HETATM   90  H31 UNL     1       6.618   2.675   0.469  1.00  0.00           H  
HETATM   91  H32 UNL     1       6.536   1.389   3.222  1.00  0.00           H  
HETATM   92  H33 UNL     1       2.975   2.539   2.287  1.00  0.00           H  
HETATM   93  H34 UNL     1       1.919  -0.676  -2.313  1.00  0.00           H  
HETATM   94  H35 UNL     1       2.848  -1.139  -0.769  1.00  0.00           H  
HETATM   95  H36 UNL     1       3.214   0.365  -1.660  1.00  0.00           H  
HETATM   96  H37 UNL     1      -0.097  -0.509  -1.428  1.00  0.00           H  
HETATM   97  H38 UNL     1      -0.539   1.694   0.789  1.00  0.00           H  
HETATM   98  H39 UNL     1      -2.728   1.430   0.837  1.00  0.00           H  
HETATM   99  H40 UNL     1      -3.364  -2.009  -1.612  1.00  0.00           H  
HETATM  100  H41 UNL     1      -1.736  -1.897  -0.928  1.00  0.00           H  
HETATM  101  H42 UNL     1      -2.135  -0.956  -2.405  1.00  0.00           H  
HETATM  102  H43 UNL     1      -4.576   0.753   0.355  1.00  0.00           H  
HETATM  103  H44 UNL     1      -5.138  -1.691  -1.548  1.00  0.00           H  
HETATM  104  H45 UNL     1      -7.315  -1.367  -1.183  1.00  0.00           H  
HETATM  105  H46 UNL     1      -6.229   2.179  -0.063  1.00  0.00           H  
HETATM  106  H47 UNL     1      -6.252   1.449   1.659  1.00  0.00           H  
HETATM  107  H48 UNL     1      -7.636   2.282   0.990  1.00  0.00           H  
HETATM  108  H49 UNL     1      -8.890  -0.862  -0.420  1.00  0.00           H  
HETATM  109  H50 UNL     1      -9.371   1.797   1.274  1.00  0.00           H  
HETATM  110  H51 UNL     1     -11.714   1.006   1.349  1.00  0.00           H  
HETATM  111  H52 UNL     1     -10.320  -1.002  -0.146  1.00  0.00           H  
HETATM  112  H53 UNL     1     -13.450  -3.054   0.554  1.00  0.00           H  
HETATM  113  H54 UNL     1     -13.611  -2.237  -1.118  1.00  0.00           H  
HETATM  114  H55 UNL     1     -12.088  -3.083  -0.583  1.00  0.00           H  
HETATM  115  H56 UNL     1     -13.223   0.413   1.667  1.00  0.00           H  
HETATM  116  H57 UNL     1     -15.317   0.050   1.891  1.00  0.00           H  
HETATM  117  H58 UNL     1     -15.491  -2.554   0.166  1.00  0.00           H  
HETATM  118  H59 UNL     1     -16.868  -0.631   2.982  1.00  0.00           H  
HETATM  119  H60 UNL     1     -17.206   0.461   1.523  1.00  0.00           H  
HETATM  120  H61 UNL     1     -18.521  -0.482   2.283  1.00  0.00           H  
HETATM  121  H62 UNL     1     -18.385  -3.243   1.694  1.00  0.00           H  
HETATM  122  H63 UNL     1     -17.369  -3.524   0.271  1.00  0.00           H  
HETATM  123  H64 UNL     1     -18.550  -1.987  -1.085  1.00  0.00           H  
HETATM  124  H65 UNL     1     -19.699  -3.175  -0.292  1.00  0.00           H  
HETATM  125  H66 UNL     1     -20.449  -1.398   1.337  1.00  0.00           H  
HETATM  126  H67 UNL     1     -19.531   1.332  -1.816  1.00  0.00           H  
HETATM  127  H68 UNL     1     -18.154   0.420  -1.115  1.00  0.00           H  
HETATM  128  H69 UNL     1     -19.430  -0.477  -2.096  1.00  0.00           H  
HETATM  129  H70 UNL     1     -21.538   1.516  -0.223  1.00  0.00           H  
HETATM  130  H71 UNL     1     -20.131   1.874   0.883  1.00  0.00           H  
HETATM  131  H72 UNL     1     -21.373   0.646   1.374  1.00  0.00           H  
HETATM  132  H73 UNL     1       3.345   4.510   1.518  1.00  0.00           H  
HETATM  133  H74 UNL     1       4.555   3.273  -0.630  1.00  0.00           H  
HETATM  134  H75 UNL     1       4.933   5.133   2.862  1.00  0.00           H  
HETATM  135  H76 UNL     1       6.680   5.805   1.845  1.00  0.00           H  
HETATM  136  H77 UNL     1       7.272   3.713   2.738  1.00  0.00           H  
HETATM  137  H78 UNL     1       6.381   2.719   4.751  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3   63   64
CONECT    3    4    5   65
CONECT    4   66   67   68
CONECT    5    6   69   70
CONECT    6    7   71   72
CONECT    7    8   73   74
CONECT    8    9   75   76
CONECT    9   10   77   78
CONECT   10   11   79   80
CONECT   11   12   81   82
CONECT   12   13   83   84
CONECT   13   14   85   86
CONECT   14   15   87   88
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   89   90
CONECT   19   20   58   91
CONECT   20   21
CONECT   21   22   54   92
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26   27   27
CONECT   26   93   94   95
CONECT   27   28   96
CONECT   28   29   29   97
CONECT   29   30   98
CONECT   30   31   32   32
CONECT   31   99  100  101
CONECT   32   33  102
CONECT   33   34   34  103
CONECT   34   35  104
CONECT   35   36   37   37
CONECT   36  105  106  107
CONECT   37   38  108
CONECT   38   39   39  109
CONECT   39   40  110
CONECT   40   41   41  111
CONECT   41   42   43
CONECT   42  112  113  114
CONECT   43   44   44  115
CONECT   44   45  116
CONECT   45   46   46  117
CONECT   46   47   48
CONECT   47  118  119  120
CONECT   48   49  121  122
CONECT   49   50  123  124
CONECT   50   51   51  125
CONECT   51   52   53
CONECT   52  126  127  128
CONECT   53  129  130  131
CONECT   54   55   56  132
CONECT   55  133
CONECT   56   57   58  134
CONECT   57  135
CONECT   58   59  136
CONECT   59  137
END

HMDB0258483
     RDKit          3D
Staphyloxanthin
137137  0  0  0  0  0  0  0  0999 V2000
   17.4258   -0.3628    1.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5895    0.6749    0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5156    0.4860   -0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9278    0.5750   -1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0233   -0.9113   -0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6476   -1.1561   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1077   -2.4965   -0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8584   -2.9310   -2.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9737   -2.2565   -2.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5405   -2.0500   -2.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2870   -1.0920   -1.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8393   -1.0817   -1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8706   -0.8049   -2.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4819   -0.7700   -1.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4932    0.3975   -0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2955    1.3743   -0.9219 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{[(12-methyltetradecanoyl)oxy]methyl}oxan-2-yl 2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoic acid	HMDB

Chemical Formula

C₅₁H₇₈O₈

Average Molecular Weight

819.177

Monoisotopic Molecular Weight

818.569669472

IUPAC Name

3,4,5-trihydroxy-6-{[(12-methyltetradecanoyl)oxy]methyl}oxan-2-yl 2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoate

Traditional Name

3,4,5-trihydroxy-6-{[(12-methyltetradecanoyl)oxy]methyl}oxan-2-yl 2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoate

CAS Registry Number

Not Available

SMILES

CCC(C)CCCCCCCCCCC(=O)OCC1OC(OC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)C)C(O)C(O)C1O

InChI Identifier

InChI=1S/C51H78O8/c1-10-39(4)26-17-15-13-11-12-14-16-18-36-46(52)57-37-45-47(53)48(54)49(55)51(58-45)59-50(56)44(9)35-24-34-43(8)33-23-31-41(6)28-20-19-27-40(5)30-22-32-42(7)29-21-25-38(2)3/h19-20,22-25,27-28,30-35,39,45,47-49,51,53-55H,10-18,21,26,29,36-37H2,1-9H3

InChI Key

PDOUICUKTQRPHO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Saccharolipid
Fatty acid ester
Fatty acyl
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

a secondary metabolite (CPD-9916 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	9.16	ALOGPS
logP	12.45	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.52 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	252.17 m³·mol⁻¹	ChemAxon
Polarizability	100.74 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	282.951	30932474
DeepCCS	[M-H]-	281.126	30932474
DeepCCS	[M-2H]-	314.368	30932474
DeepCCS	[M+Na]+	288.557	30932474
AllCCS	[M+H]+	305.6	32859911
AllCCS	[M+H-H2O]+	305.1	32859911
AllCCS	[M+NH4]+	306.1	32859911
AllCCS	[M+Na]+	306.2	32859911
AllCCS	[M-H]-	291.1	32859911
AllCCS	[M+Na-2H]-	298.4	32859911
AllCCS	[M+HCOO]-	306.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.04 minutes	32390414
Predicted by Siyang on May 30, 2022	42.4214 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.8 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	6870.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	895.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	417.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	394.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	689.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1838.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1357.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	145.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3935.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1456.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2766.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1481.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	929.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	208.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	767.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	12.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Staphyloxanthin	CCC(C)CCCCCCCCCCC(=O)OCC1OC(OC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)C)C(O)C(O)C1O	7534.7	Standard polar	33892256
Staphyloxanthin	CCC(C)CCCCCCCCCCC(=O)OCC1OC(OC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)C)C(O)C(O)C1O	5584.0	Standard non polar	33892256
Staphyloxanthin	CCC(C)CCCCCCCCCCC(=O)OCC1OC(OC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)C)C(O)C(O)C1O	5852.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Staphyloxanthin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Staphyloxanthin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Staphyloxanthin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Staphyloxanthin

METLIN ID

Not Available

PubChem Compound

74413499

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Enzymes

Enzyme Details

1. Glycosyl-4,4'-diaponeurosporenoate acyltransferase

General function:: Not Available
Specific function:: Catalyzes the acylation of glycosyl-4,4'-diaponeurosporenoate, i.e. the esterification of glucose at the C6'' position with the carboxyl group of the C(15) fatty acid 12-methyltetradecanoic acid, to yield staphyloxanthin. This is the last step in the biosynthesis of this orange pigment, present in most staphylococci strains (By similarity).
Gene Name:: CRTO
Uniprot ID:: Q4L979
Molecular weight:: 21014.02

Enzyme Details

2. 4,4'-diaponeurosporenoate glycosyltransferase

General function:: Not Available
Specific function:: Catalyzes the glycosylation of 4,4'-diaponeurosporenoate, i.e. the esterification of glucose at the C1'' position with the carboxyl group of 4,4'-diaponeurosporenic acid, to form glycosyl-4,4'-diaponeurosporenoate. This is a step in the biosynthesis of staphyloxanthin, an orange pigment present in most staphylococci strains (By similarity).
Gene Name:: CRTQ
Uniprot ID:: Q4L977
Molecular weight:: 42808.43

Enzyme Details

3. 4,4'-diapophytoene synthase

General function:: Not Available
Specific function:: Involved in the biosynthesis of the yellow-orange carotenoid staphyloxanthin, which plays a role in the virulence via its protective function against oxidative stress. Catalyzes the head-to-head condensation of two molecules of farnesyl diphosphate (FPP) into the colorless C(30) carotenoid 4,4'-diapophytoene (dehydrosqualene).
Gene Name:: CRTM
Uniprot ID:: Q4L976
Molecular weight:: 33536.43

Enzyme Details

4. 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming)

General function:: Not Available
Specific function:: Involved in the biosynthesis of the yellow-orange carotenoid staphyloxanthin, which plays a role in the virulence via its protective function against oxidative stress. Catalyzes three successive dehydrogenation reactions that lead to the introduction of three double bonds into 4,4'-diapophytoene (dehydrosqualene), with 4,4'-diapophytofluene and 4,4'-diapo-zeta-carotene as intermediates, and 4,4'-diaponeurosporene (the major deep-yellow pigment in staphylococci strains) as the end product.
Gene Name:: CRTN
Uniprot ID:: Q4L975
Molecular weight:: Not Available

Enzyme Details

5. 4,4'-diaponeurosporene oxygenase

General function:: Not Available
Specific function:: Involved in the biosynthesis of the yellow-orange carotenoid staphyloxanthin, which plays a role in the virulence via its protective function against oxidative stress. Catalyzes the oxidation of the terminal methyl side group of 4,4'-diaponeurosporene to form 4,4'-diaponeurosporen-4-al.
Gene Name:: CRTP
Uniprot ID:: Q4L978
Molecular weight:: 57295.645

Showing metabocard for Staphyloxanthin (HMDB0258483)

MOL for HMDB0258483 (Staphyloxanthin)

3D MOL for HMDB0258483 (Staphyloxanthin)

3D SDF for HMDB0258483 (Staphyloxanthin)

3D-SDF for HMDB0258483 (Staphyloxanthin)

PDB for HMDB0258483 (Staphyloxanthin)

3D PDB for HMDB0258483 (Staphyloxanthin)

SMILES for HMDB0258483 (Staphyloxanthin)

INCHI for HMDB0258483 (Staphyloxanthin)

Structure for HMDB0258483 (Staphyloxanthin)

3D Structure for HMDB0258483 (Staphyloxanthin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

Enzymes