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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM044478: methyl (3aR,4R,7aR)-2-methyl-4-(1S,2R,3-triacetoxypropyl)-3a,7a-dihydro-4H-pyrano[3,4-d]oxazole-6-carboxylate
13847459 -OEChem-10101915483D 52 53 0 1 0 0 0 0 0999 V2000 -1.1802 -0.5005 0.0442 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3116 2.6405 -0.7892 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5798 1.8274 0.4222 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7128 -1.6120 1.3308 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0497 0.0146 -0.9222 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7057 -2.5765 0.4074 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6142 -2.3396 -1.7086 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8188 1.5017 2.3447 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4759 -3.0154 1.8396 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6050 -1.2861 -2.7488 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7254 2.3737 0.8429 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 0.6233 -0.2920 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1415 1.9264 -0.4394 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7446 0.7235 0.7629 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3390 1.7753 -1.3676 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5761 -0.5604 0.8833 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8840 0.3800 -1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3145 -0.6196 -0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8963 2.8005 0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2082 -1.0236 -0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8825 3.4456 1.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9609 -1.9319 -0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5821 2.1058 1.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3122 -2.8222 1.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3737 3.2822 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6904 -0.2532 -2.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3203 -3.9157 1.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2752 -3.8844 0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5336 0.9206 -2.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1010 0.4264 -1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4879 2.7297 -0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2735 0.9125 1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1005 2.1137 -2.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3725 -0.4677 1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7865 0.2227 -1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4486 -1.2920 -1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8309 -1.9126 -0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7436 2.7851 1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4301 3.6383 2.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2102 4.3949 0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1769 3.4970 1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8202 3.0541 -0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7265 4.1600 0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4939 -3.8531 1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0591 -3.8377 0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8135 -4.8855 1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3609 -3.8417 0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8236 -4.5570 -0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0590 -4.2618 1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2783 1.1202 -1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8983 1.7957 -2.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0551 0.6942 -3.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 15 1 0 0 0 0 2 19 1 0 0 0 0 3 14 1 0 0 0 0 3 23 1 0 0 0 0 4 16 1 0 0 0 0 4 24 1 0 0 0 0 5 20 1 0 0 0 0 5 26 1 0 0 0 0 6 22 1 0 0 0 0 6 28 1 0 0 0 0 7 22 2 0 0 0 0 8 23 2 0 0 0 0 9 24 2 0 0 0 0 10 26 2 0 0 0 0 11 13 1 0 0 0 0 11 19 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 15 17 1 0 0 0 0 15 33 1 0 0 0 0 16 20 1 0 0 0 0 16 34 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 29 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13847459 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 750 223 925 889 7 335 55 283 463 83 441 455 269 782 587 203 257 66 604 292 644 419 890 236 190 390 302 662 348 422 214 281 352 242 127 533 418 633 574 910 653 743 521 724 287 593 484 255 446 427 878 447 703 924 23 238 713 88 551 106 345 576 284 37 174 719 305 69 918 120 592 51 618 342 414 778 607 261 50 905 479 369 927 809 549 564 378 295 184 196 660 508 89 832 306 930 267 155 126 235 259 473 920 512 250 555 358 523 868 380 74 309 381 524 226 210 535 360 725 93 449 476 899 507 695 608 443 232 392 487 67 825 428 319 375 781 537 711 53 32 119 562 827 563 815 151 101 20 262 229 934 258 636 436 182 861 694 22 148 108 480 201 91 904 36 626 159 866 409 503 189 72 237 86 842 344 400 228 707 241 620 122 663 277 485 893 153 732 166 176 163 231 114 538 909 110 583 104 157 11 141 634 14 270 615 575 204 253 421 716 211 113 220 513 147 276 194 805 429 286 21 793 125 208 41 343 623 68 386 75 187 504 282 458 30 181 31 245 321 44 183 49 680 52 525 831 416 24 361 48 398 268 723 3 137 456 372 516 168 586 29 413 582 424 59 278 39 365 493 175 58 628 64 239 26 142 18 289 90 234 5 597 746 128 8 57 461 124 135 118 40 256 42 715 87 61 12 330 389 105 100 145 225 62 139 171 539 548 103 98 25 688 640 27 2 28 684 589 54 158 17 337 560 9 80 77 391 540 833 859 13 339 136 70 266 326 63 197 4 200 606 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.36 10 -0.57 11 -0.7 12 0.28 13 0.25 14 0.28 15 0.42 16 0.28 17 -0.29 18 0.09 19 0.54 2 -0.43 20 0.28 21 0.06 22 0.71 23 0.66 24 0.66 25 0.06 26 0.66 27 0.06 28 0.28 29 0.06 3 -0.43 35 0.15 4 -0.43 5 -0.43 6 -0.43 7 -0.57 8 -0.57 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 10 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 2 11 13 15 19 rings 6 1 12 13 15 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00D34BA300000001 > <PUBCHEM_MMFF94_ENERGY> 66.206 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.848 > <PUBCHEM_SHAPE_FINGERPRINT> 10190108 129 17899451729183927699 10369192 42 15794874284606007622 121448 382 18187093892157644654 12553582 1 17691668005582747530 12788726 201 18049714419403332232 13140716 1 18338502097657664841 133893 2 17096350770707760210 13965767 371 15399355449354282897 14022347 108 17627234451010271504 14178342 30 18337934745189094584 14955137 171 17618783557589782707 19319366 153 18044954375894525570 20510252 161 18049424126837644401 20600515 1 17684080670791671093 22907989 373 17461184285164606118 23419403 2 17479772697838121766 23557571 272 18269264832639278429 23558518 356 18339926012313075328 23559900 14 18050528981314513641 283562 15 18122328336434223521 70251023 43 18131068285659860103 9709674 26 17988632000046692397 > <PUBCHEM_SHAPE_MULTIPOLES> 533.13 7.5 5.18 2.24 1.66 2.11 0.73 -2.06 3.26 -3.6 -2.84 2.39 0.26 -0.4 > <PUBCHEM_SHAPE_SELFOVERLAP> 1109.747 > <PUBCHEM_SHAPE_VOLUME> 299.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044478: methyl (3aR,4R,7aR)-2-methyl-4-(1S,2R,3-triacetoxypropyl)-3a,7a-dihydro-4H-pyrano[3,4-d]oxazole-6-carboxylate
