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Showing metabocard for Staphyloxanthin (HMDB0258483)
Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | 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 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on 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. 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 for HMDB0258483 (Staphyloxanthin)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 3D MOL for HMDB0258483 (Staphyloxanthin)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 -19.4296 -0.4772 -2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -21.5376 1.5165 -0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.1310 1.8736 0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -21.3732 0.6465 1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3451 4.5104 1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5551 3.2728 -0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9332 5.1334 2.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6801 5.8053 1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2719 3.7134 2.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3810 2.7187 4.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 25 27 2 3 27 28 1 0 28 29 2 3 29 30 1 0 30 31 1 0 30 32 2 3 32 33 1 0 33 34 2 3 34 35 1 0 35 36 1 0 35 37 2 3 37 38 1 0 38 39 2 3 39 40 1 0 40 41 2 3 41 42 1 0 41 43 1 0 43 44 2 3 44 45 1 0 45 46 2 3 46 47 1 0 46 48 1 0 48 49 1 0 49 50 1 0 50 51 2 3 51 52 1 0 51 53 1 0 21 54 1 0 54 55 1 0 54 56 1 0 56 57 1 0 56 58 1 0 58 59 1 0 58 19 1 0 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 0 2 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 4 68 1 0 5 69 1 0 5 70 1 0 6 71 1 0 6 72 1 0 7 73 1 0 7 74 1 0 8 75 1 0 8 76 1 0 9 77 1 0 9 78 1 0 10 79 1 0 10 80 1 0 11 81 1 0 11 82 1 0 12 83 1 0 12 84 1 0 13 85 1 0 13 86 1 0 14 87 1 0 14 88 1 0 18 89 1 0 18 90 1 0 19 91 1 0 21 92 1 0 26 93 1 0 26 94 1 0 26 95 1 0 27 96 1 0 28 97 1 0 29 98 1 0 31 99 1 0 31100 1 0 31101 1 0 32102 1 0 33103 1 0 34104 1 0 36105 1 0 36106 1 0 36107 1 0 37108 1 0 38109 1 0 39110 1 0 40111 1 0 42112 1 0 42113 1 0 42114 1 0 43115 1 0 44116 1 0 45117 1 0 47118 1 0 47119 1 0 47120 1 0 48121 1 0 48122 1 0 49123 1 0 49124 1 0 50125 1 0 52126 1 0 52127 1 0 52128 1 0 53129 1 0 53130 1 0 53131 1 0 54132 1 0 55133 1 0 56134 1 0 57135 1 0 58136 1 0 59137 1 0 M END 3D SDF for HMDB0258483 (Staphyloxanthin)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 > <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 $$$$ 3D-SDF for HMDB0258483 (Staphyloxanthin)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 -19.4296 -0.4772 -2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -21.5376 1.5165 -0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.1310 1.8736 0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -21.3732 0.6465 1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3451 4.5104 1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5551 3.2728 -0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9332 5.1334 2.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6801 5.8053 1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2719 3.7134 2.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3810 2.7187 4.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 25 27 2 3 27 28 1 0 28 29 2 3 29 30 1 0 30 31 1 0 30 32 2 3 32 33 1 0 33 34 2 3 34 35 1 0 35 36 1 0 35 37 2 3 37 38 1 0 38 39 2 3 39 40 1 0 40 41 2 3 41 42 1 0 41 43 1 0 43 44 2 3 44 45 1 0 45 46 2 3 46 47 1 0 46 48 1 0 48 49 1 0 49 50 1 0 50 51 2 3 51 52 1 0 51 53 1 0 21 54 1 0 54 55 1 0 54 56 1 0 56 57 1 0 56 58 1 0 58 59 1 0 58 19 1 0 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 0 2 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 4 68 1 0 5 69 1 0 5 70 1 0 6 71 1 0 6 72 1 0 7 73 1 0 7 74 1 0 8 75 1 0 8 76 1 0 9 77 1 0 9 78 1 0 10 79 1 0 10 80 1 0 11 81 1 0 11 82 1 0 12 83 1 0 12 84 1 0 13 85 1 0 13 86 1 0 14 87 1 0 14 88 1 0 18 89 1 0 18 90 1 0 19 91 1 0 21 92 1 0 26 93 1 0 26 94 1 0 26 95 1 0 27 96 1 0 28 97 1 0 29 98 1 0 31 99 1 0 31100 1 0 31101 1 0 32102 1 0 33103 1 0 34104 1 0 36105 1 0 36106 1 0 36107 1 0 37108 1 0 38109 1 0 39110 1 0 40111 1 0 42112 1 0 42113 1 0 42114 1 0 43115 1 0 44116 1 0 45117 1 0 47118 1 0 47119 1 0 47120 1 0 48121 1 0 48122 1 0 49123 1 0 49124 1 0 50125 1 0 52126 1 0 52127 1 0 52128 1 0 53129 1 0 53130 1 0 53131 1 0 54132 1 0 55133 1 0 56134 1 0 57135 1 0 58136 1 0 59137 1 0 M END PDB for HMDB0258483 (Staphyloxanthin)HEADER PROTEIN 11-SEP-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 11-SEP-21 0 HETATM 1 C UNK 0 -9.336 -17.710 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.002 -18.480 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.668 -17.710 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.668 -16.170 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.335 -18.480 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.001 -17.710 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.667 -18.480 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.334 -17.710 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 0.000 -18.480 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 1.334 -17.710 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 2.667 -18.480 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 4.001 -17.710 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 5.335 -18.480 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 6.668 -17.710 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 8.002 -18.480 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 8.002 -20.020 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 9.336 -17.710 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 10.669 -18.480 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 12.003 -17.710 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 12.003 -16.170 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 13.337 -15.400 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 14.670 -16.170 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 14.670 -17.710 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 13.337 -18.480 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 16.004 -18.480 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 16.004 -20.020 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 14.670 -20.790 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 17.338 -20.790 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 17.338 -22.330 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 18.672 -23.100 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 18.672 -24.640 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 20.005 -25.410 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 20.005 -26.950 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 21.339 -27.720 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 21.339 -29.260 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 22.673 -30.030 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 22.673 -31.570 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 24.006 -32.340 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 24.006 -33.880 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 25.340 -34.650 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 25.340 -36.190 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 24.006 -36.960 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 26.674 -36.960 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 26.674 -38.500 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 28.007 -39.270 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 28.007 -40.810 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 26.674 -41.580 0.000 0.00 0.00 C+0 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 3D PDB for HMDB0258483 (Staphyloxanthin)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 SMILES for HMDB0258483 (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 INCHI for HMDB0258483 (Staphyloxanthin)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 3D Structure for HMDB0258483 (Staphyloxanthin) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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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 |
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Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors |
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Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Molecular Properties |
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Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
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Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesUnderivatized
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Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GC-MS Spectra
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Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Biospecimen Locations |
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Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways |
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Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 |
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Enzymes
- 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
- 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
- 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
- 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
- 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