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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM027190: all-trans-Carophyll yellow
131751340 -OEChem-09042104583D 78 78 0 0 0 0 0 0 0999 V2000 -10.8287 -1.8028 -0.3805 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2314 -0.3348 0.7041 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4044 -1.1022 -0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5913 -2.6422 -0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4304 -3.3069 0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1793 -0.7189 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0364 -3.0420 1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5559 -1.6126 0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2610 -0.6192 -2.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6793 -0.4687 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7515 0.6664 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3330 -1.3414 1.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4613 1.0365 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9436 2.4055 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9566 3.5197 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6046 2.5831 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5731 1.5658 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2618 1.8627 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1445 0.9143 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4883 -0.5504 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1133 1.4053 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3572 0.6630 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5600 1.2593 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8069 0.5210 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0532 1.0332 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2814 0.2562 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2788 2.5197 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5461 0.7105 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0217 0.3619 0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7534 -0.0921 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4608 1.7965 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1507 -0.6170 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8655 -2.7898 -0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3474 -4.0395 -1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5776 -2.8898 -1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8540 -3.0767 -1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1878 -2.9379 1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5896 -4.3877 0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0391 -3.3266 2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3167 -3.6999 0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0975 -0.9726 -2.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3339 -0.9917 -2.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2506 0.4741 -2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7940 -0.7160 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6713 0.6237 -0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5776 -0.8188 -0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5406 1.4108 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4205 -1.6073 1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 -0.3133 2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3545 -1.9521 2.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7404 0.2346 -0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5891 3.4050 -1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 4.4953 -0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5892 3.5466 0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2405 3.6074 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8536 0.5261 0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9782 2.9123 -0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0753 -0.7402 1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6164 -1.2054 0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0688 -0.8749 -0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2437 2.4853 -0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3091 -0.4176 0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5858 2.3390 -0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7032 -0.5617 0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1319 -0.8211 0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8509 2.8666 0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3792 3.1349 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8295 2.7809 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7132 1.7796 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5683 -1.1613 0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2676 1.9027 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8350 2.1352 0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6679 2.4788 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1614 -3.0232 0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7311 -2.4020 -0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0305 -3.8179 -2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4698 -4.4286 -0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1160 -4.8168 -1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 32 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 7 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 12 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 13 2 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 51 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 16 55 1 0 0 0 0 17 18 2 0 0 0 0 17 56 1 0 0 0 0 18 19 1 0 0 0 0 18 57 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 22 1 0 0 0 0 21 61 1 0 0 0 0 22 23 2 0 0 0 0 22 62 1 0 0 0 0 23 24 1 0 0 0 0 23 63 1 0 0 0 0 24 25 2 0 0 0 0 24 64 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 30 1 0 0 0 0 28 69 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 30 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 33 34 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131751340 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 44 7 8 49 28 39 21 30 36 45 6 11 47 58 57 27 53 32 48 61 50 70 29 38 24 68 25 14 12 41 17 18 19 34 66 10 23 72 13 16 46 31 51 2 1 43 59 56 69 33 52 71 4 67 64 65 54 35 20 55 15 63 9 40 42 37 5 62 60 22 26 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 41 1 -0.43 11 -0.15 12 0.14 13 -0.15 14 -0.14 15 0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.14 2 -0.57 20 0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 0.14 28 -0.15 29 -0.12 3 0.14 30 -0.15 31 0.14 32 0.71 33 0.28 47 0.15 51 0.15 55 0.15 56 0.15 57 0.15 6 -0.14 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 69 0.15 7 0.14 70 0.15 8 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 15 hydrophobe 1 2 acceptor 1 20 hydrophobe 1 27 hydrophobe 1 31 hydrophobe 3 3 9 10 hydrophobe 6 3 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 34 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 8 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1001 > <PUBCHEM_CONFORMER_ID> 07DA5DAC00000003 > <PUBCHEM_MMFF94_ENERGY> 81.3916 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.524 > <PUBCHEM_SHAPE_FINGERPRINT> 10168742 298 17386016047898599434 10533779 47 15913331260977944446 10580692 12 18409167693328163512 10674148 151 11384116341797211517 11211813 74 8718823194184823236 12013929 2 18260264132640948265 12089408 11 18412265056523287169 12592606 108 18410576142211834800 14040221 304 17823440266723419382 14202775 3 18411422834695009247 15065858 18 18408879655868407773 15247644 1 18272936007486140014 15510794 2 18335706061806780681 15840311 113 18114184172340376596 20105231 36 18334574629106406390 20587220 46 18130227057440936406 21026386 10 17628927734839568246 21026386 69 16883319530245675842 21102433 48 18412543201903506214 21792934 111 12247678275799463808 21895431 317 18339923715096409054 232437 2 18410012144180761657 23378982 100 16630250195149245216 3525247 94 18411417328667761373 42767 2 18259706683685688085 44389302 135 18131071529124903359 5028188 123 10809347755216543009 5381727 24 18343584053892659165 57676310 108 17487348033440789710 57828716 72 16371019529940916236 9937071 3 16845580807412071309 > <PUBCHEM_SHAPE_MULTIPOLES> 687.97 59.5 3.9 1.02 118.6 2.17 -0.15 46.16 -5.73 -1.63 -0.34 -2.22 0.61 -3.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 1375.936 > <PUBCHEM_SHAPE_VOLUME> 404.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM027190: all-trans-Carophyll yellow
