Showing NP-Card for calcigeroside D1 (NP0029274)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 20:56:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:56:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0029274 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | calcigeroside D1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | calcigeroside D1 is found in Pentamera calcigera and Pentamera calcigera II. calcigeroside D1 was first documented in 2000 (Avilov, S. A., et al.). Based on a literature review very few articles have been published on disodium (3R,4R,5R,6S)-5-{[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulfonatooxy)methyl]oxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-{[(1S,4R,5R,8S,10R,14S,16S,19R)-5,9,9,14-tetramethyl-18-oxo-19-(prop-1-en-2-yl)-17-oxapentacyclo[14.2.1.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰]Nonadec-12-en-8-yl]oxy}oxan-3-yl sulfate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0029274 (calcigeroside D1)
Mrv1652306192122563D
171178 0 0 0 0 999 V2000
-0.7890 6.4269 -2.8123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0563 6.0015 -2.6567 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1022 6.4049 -3.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4108 5.1525 -1.4391 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7323 5.4018 -0.7028 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7681 4.3506 0.4350 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9557 3.1589 -0.1831 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6357 3.0394 0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5293 1.7417 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5352 1.3304 0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9445 -0.1089 0.7522 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8659 -1.0747 0.2211 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1254 -2.6019 0.5103 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4799 -3.1422 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1128 -2.8358 2.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9282 -3.3895 -0.0994 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0093 -4.7888 0.1801 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7416 -5.4815 0.1729 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0224 -6.8604 -0.0626 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2193 -7.7641 0.6766 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4221 -7.5432 2.1611 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7293 -8.5801 2.8493 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3151 -9.0851 4.2805 S 0 0 1 0 0 6 0 0 0 0 0 0
-2.5983 -9.6835 3.9338 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3036 -10.0235 4.7482 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4067 -7.8485 5.0558 O 0 5 0 0 0 1 0 0 0 0 0 0
-0.8438 -6.1808 2.5518 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5433 -5.6505 3.6987 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8711 -5.1228 1.4294 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5169 -4.8848 1.0311 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7378 -3.6137 0.4090 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8150 -3.7437 -0.5242 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8969 -2.6001 -1.3776 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9974 -2.8712 -2.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1769 -1.3018 -0.5909 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9363 -0.2173 -1.5023 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8017 0.9122 -1.3565 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3340 1.7227 -0.2814 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1625 2.8827 -0.0867 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7205 3.6041 1.1985 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5028 4.3055 0.9992 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5175 5.9214 1.2204 S 0 0 2 0 0 6 0 0 0 0 0 0
0.1539 6.3229 0.9020 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5234 6.3701 0.2568 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9041 6.0771 2.6164 O 0 5 0 0 0 1 0 0 0 0 0 0
3.1464 3.7998 -1.3274 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1071 4.8447 -1.1214 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5359 3.0109 -2.5939 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2951 3.6623 -3.8688 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7180 5.0275 -3.9500 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6836 5.8719 -3.4695 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0816 7.2410 -3.4764 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3079 7.7048 -4.9111 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7498 9.0655 -4.9479 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3398 6.8134 -5.6257 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3393 7.2525 -7.0064 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3630 6.6629 -7.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9848 5.3268 -5.4428 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0566 4.4812 -5.9069 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7498 1.6965 -2.6773 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2875 0.9147 -3.7645 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2394 -1.1721 0.6235 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7359 -0.1637 1.5212 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0833 -2.4874 1.4054 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0144 -2.3024 2.3511 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4603 -2.4409 3.7079 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0218 -3.7317 3.9202 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4527 -3.9381 5.2783 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0809 -5.3336 5.3557 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1378 -5.4227 4.3910 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2895 -3.7895 6.2665 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7494 -3.8691 7.6208 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3820 -2.4298 6.0633 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5340 -2.3243 6.9181 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7749 -2.2330 4.6032 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3285 -0.9133 4.4507 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7889 -3.1291 -1.6018 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4449 -1.6672 -1.8470 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4631 -0.6657 -1.2456 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6882 -0.5891 -2.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7625 0.7580 -1.1287 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3552 1.3502 -2.5070 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8577 2.8040 -2.4822 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7682 3.6763 -1.6428 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1729 3.8564 -2.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7350 3.1968 -3.0927 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7303 4.9616 -1.6334 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6167 4.0968 -3.7285 Na 0 3 0 0 0 15 0 0 0 0 0 0
-2.8017 1.1143 8.2243 Na 0 3 0 0 0 15 0 0 0 0 0 0
-0.4832 7.0462 -3.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0092 6.1816 -2.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4903 5.5343 -4.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6991 7.0874 -4.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9283 6.9298 -3.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5849 5.2696 -0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9191 6.4293 -0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8029 4.0897 0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2916 4.7503 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8236 2.5600 1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8658 2.4530 0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1933 4.0108 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0464 2.0279 1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0927 -0.2743 1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9133 -0.2693 0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9658 -0.8575 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6383 -4.1706 0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3139 -2.5468 0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5658 -3.1749 -1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1990 -2.4385 2.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9664 -2.3571 2.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1634 -3.9026 2.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0433 -2.9859 0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1970 -5.1812 -0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1671 -7.6703 0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5229 -8.7812 0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4955 -7.5754 2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1910 -6.3156 2.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5415 -6.3785 4.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2478 -4.2014 1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1471 -3.3455 -0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9553 -2.5060 -1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7882 -3.7971 -2.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0879 -2.0552 -3.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9647 -3.0115 -1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2194 -1.2981 -0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8259 0.5650 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1867 2.5294 0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5432 2.8719 1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5210 4.2711 1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1561 4.2419 -1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6074 5.5705 -0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6128 2.7958 -2.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6558 5.1578 -3.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2855 7.8336 -3.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9753 7.3840 -2.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3580 7.6615 -5.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9700 9.2311 -5.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3407 7.0204 -5.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3257 6.6707 -7.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4621 7.2527 -8.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0840 5.6474 -8.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1060 5.0790 -6.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8191 3.5831 -5.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7031 1.9044 -2.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1492 1.4723 -4.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2515 -0.8189 0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7120 0.6797 1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0289 -2.7178 1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2092 -1.6617 3.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2408 -3.2045 5.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5047 -5.5308 6.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3529 -6.1162 5.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6988 -5.2447 3.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4470 -4.5893 6.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0469 -3.6789 8.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2895 -1.6244 6.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0487 -1.5793 6.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5726 -2.9341 4.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3519 -0.7560 3.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9944 -3.7456 -2.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6939 -3.4209 -2.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4517 -1.4826 -1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3348 -1.5083 -2.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3383 0.2618 -1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3033 -1.4863 -2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3826 -0.4856 -3.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8123 0.5816 -0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1933 1.2976 -3.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5640 0.7328 -2.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8325 2.8336 -2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8076 3.1710 -3.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
79 78 1 0 0 0 0
16 17 1 0 0 0 0
7 8 1 1 0 0 0
50 58 1 0 0 0 0
13 14 1 6 0 0 0
58 55 1 0 0 0 0
13 15 1 0 0 0 0
84 7 1 0 0 0 0
55 53 1 0 0 0 0
53 52 1 0 0 0 0
52 51 1 0 0 0 0
51 50 1 0 0 0 0
7 6 1 0 0 0 0
6 5 1 0 0 0 0
5 4 1 0 0 0 0
4 84 1 0 0 0 0
53 54 1 0 0 0 0
4 2 1 0 0 0 0
18 29 1 0 0 0 0
2 1 2 3 0 0 0
29 27 1 0 0 0 0
2 3 1 0 0 0 0
27 21 1 0 0 0 0
84 85 1 6 0 0 0
21 20 1 0 0 0 0
85 87 1 0 0 0 0
5 87 1 0 0 0 0
20 19 1 0 0 0 0
85 86 2 0 0 0 0
19 18 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
21 22 1 0 0 0 0
23 25 2 0 0 0 0
27 28 1 0 0 0 0
23 26 1 1 0 0 0
29 30 1 0 0 0 0
55 56 1 0 0 0 0
58 59 1 0 0 0 0
31 64 1 0 0 0 0
64 62 1 0 0 0 0
62 35 1 0 0 0 0
35 33 1 0 0 0 0
33 32 1 0 0 0 0
32 31 1 0 0 0 0
35 36 1 0 0 0 0
66 75 1 0 0 0 0
75 73 1 0 0 0 0
73 71 1 0 0 0 0
71 68 1 0 0 0 0
68 67 1 0 0 0 0
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81 82 1 0 0 0 0
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77 16 1 0 0 0 0
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16 13 1 0 0 0 0
37 60 1 0 0 0 0
60 48 1 0 0 0 0
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46 39 1 0 0 0 0
39 38 1 0 0 0 0
38 37 1 0 0 0 0
46 47 1 0 0 0 0
48 49 1 0 0 0 0
60 61 1 0 0 0 0
79 80 1 6 0 0 0
40 41 1 0 0 0 0
79 81 1 0 0 0 0
56 57 1 0 0 0 0
12 11 1 0 0 0 0
41 42 1 0 0 0 0
11 10 1 0 0 0 0
42 45 1 1 0 0 0
10 9 2 0 0 0 0
81 9 1 0 0 0 0
42 43 2 0 0 0 0
13 12 1 0 0 0 0
42 44 2 0 0 0 0
50 49 1 0 0 0 0
31 30 1 0 0 0 0
33 34 1 0 0 0 0
18 17 1 0 0 0 0
68 69 1 0 0 0 0
66 65 1 0 0 0 0
39 40 1 0 0 0 0
37 36 1 0 0 0 0
50133 1 1 0 0 0
53136 1 6 0 0 0
54137 1 0 0 0 0
55138 1 1 0 0 0
58142 1 6 0 0 0
59143 1 0 0 0 0
52134 1 0 0 0 0
52135 1 0 0 0 0
31120 1 6 0 0 0
35125 1 1 0 0 0
62146 1 6 0 0 0
63147 1 0 0 0 0
64148 1 1 0 0 0
34122 1 0 0 0 0
34123 1 0 0 0 0
34124 1 0 0 0 0
33121 1 6 0 0 0
18113 1 6 0 0 0
21116 1 6 0 0 0
27117 1 1 0 0 0
28118 1 0 0 0 0
29119 1 1 0 0 0
20114 1 0 0 0 0
20115 1 0 0 0 0
77160 1 0 0 0 0
77161 1 0 0 0 0
16112 1 1 0 0 0
78162 1 0 0 0 0
78163 1 0 0 0 0
12105 1 1 0 0 0
11103 1 0 0 0 0
11104 1 0 0 0 0
81167 1 1 0 0 0
83170 1 0 0 0 0
83171 1 0 0 0 0
82168 1 0 0 0 0
82169 1 0 0 0 0
80164 1 0 0 0 0
80165 1 0 0 0 0
80166 1 0 0 0 0
10102 1 0 0 0 0
8 99 1 0 0 0 0
8100 1 0 0 0 0
8101 1 0 0 0 0
14106 1 0 0 0 0
14107 1 0 0 0 0
14108 1 0 0 0 0
15109 1 0 0 0 0
15110 1 0 0 0 0
15111 1 0 0 0 0
6 97 1 0 0 0 0
6 98 1 0 0 0 0
5 96 1 1 0 0 0
4 95 1 1 0 0 0
1 90 1 0 0 0 0
1 91 1 0 0 0 0
3 92 1 0 0 0 0
3 93 1 0 0 0 0
3 94 1 0 0 0 0
66149 1 1 0 0 0
71154 1 6 0 0 0
72155 1 0 0 0 0
73156 1 1 0 0 0
74157 1 0 0 0 0
75158 1 6 0 0 0
76159 1 0 0 0 0
69151 1 0 0 0 0
69152 1 0 0 0 0
68150 1 1 0 0 0
70153 1 0 0 0 0
37126 1 1 0 0 0
46130 1 6 0 0 0
47131 1 0 0 0 0
48132 1 1 0 0 0
60144 1 6 0 0 0
61145 1 0 0 0 0
40128 1 0 0 0 0
40129 1 0 0 0 0
39127 1 1 0 0 0
57139 1 0 0 0 0
57140 1 0 0 0 0
57141 1 0 0 0 0
M CHG 4 26 -1 45 -1 88 1 89 1
M END
3D MOL for NP0029274 (calcigeroside D1)
RDKit 3D
171178 0 0 0 0 0 0 0 0999 V2000
-0.7890 6.4269 -2.8123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0563 6.0015 -2.6567 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1022 6.4049 -3.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4108 5.1525 -1.4391 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7323 5.4018 -0.7028 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7681 4.3506 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9557 3.1589 -0.1831 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6357 3.0394 0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5293 1.7417 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5352 1.3304 0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9445 -0.1089 0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8659 -1.0747 0.2211 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1254 -2.6019 0.5103 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4799 -3.1422 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1128 -2.8358 2.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9282 -3.3895 -0.0994 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0093 -4.7888 0.1801 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7416 -5.4815 0.1729 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0224 -6.8604 -0.0626 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2193 -7.7641 0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4221 -7.5432 2.1611 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7293 -8.5801 2.8493 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3151 -9.0851 4.2805 S 0 0 1 0 0 6 0 0 0 0 0 0
-2.5983 -9.6835 3.9338 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3036 -10.0235 4.7482 O 0 0 0 0 0 0 0 0 0 0 0 0
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54137 1 0
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31120 1 6
35125 1 1
62146 1 6
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10102 1 0
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8100 1 0
8101 1 0
14106 1 0
14107 1 0
14108 1 0
15109 1 0
15110 1 0
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47131 1 0
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61145 1 0
40128 1 0
40129 1 0
39127 1 1
57139 1 0
57140 1 0
57141 1 0
M CHG 4 26 -1 45 -1 88 1 89 1
M END
3D SDF for NP0029274 (calcigeroside D1)
Mrv1652306192122563D
171178 0 0 0 0 999 V2000
-0.7890 6.4269 -2.8123 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0464 2.0279 1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0927 -0.2743 1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9133 -0.2693 0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9658 -0.8575 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6383 -4.1706 0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3139 -2.5468 0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5658 -3.1749 -1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1990 -2.4385 2.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9664 -2.3571 2.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1634 -3.9026 2.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0433 -2.9859 0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1970 -5.1812 -0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1671 -7.6703 0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5229 -8.7812 0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4955 -7.5754 2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1910 -6.3156 2.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5415 -6.3785 4.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2478 -4.2014 1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1471 -3.3455 -0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9553 -2.5060 -1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7882 -3.7971 -2.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0879 -2.0552 -3.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9647 -3.0115 -1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2194 -1.2981 -0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8259 0.5650 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1867 2.5294 0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5432 2.8719 1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5210 4.2711 1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1561 4.2419 -1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6074 5.5705 -0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6128 2.7958 -2.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6558 5.1578 -3.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2855 7.8336 -3.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9753 7.3840 -2.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3580 7.6615 -5.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9700 9.2311 -5.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3407 7.0204 -5.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3257 6.6707 -7.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4621 7.2527 -8.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0840 5.6474 -8.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1060 5.0790 -6.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8191 3.5831 -5.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7031 1.9044 -2.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1492 1.4723 -4.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2515 -0.8189 0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7120 0.6797 1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0289 -2.7178 1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2092 -1.6617 3.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2408 -3.2045 5.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5047 -5.5308 6.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3529 -6.1162 5.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6988 -5.2447 3.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4470 -4.5893 6.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0469 -3.6789 8.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2895 -1.6244 6.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0487 -1.5793 6.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5726 -2.9341 4.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3519 -0.7560 3.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9944 -3.7456 -2.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6939 -3.4209 -2.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4517 -1.4826 -1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3348 -1.5083 -2.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3383 0.2618 -1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3033 -1.4863 -2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3826 -0.4856 -3.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8123 0.5816 -0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1933 1.2976 -3.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5640 0.7328 -2.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8325 2.8336 -2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8076 3.1710 -3.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
79 78 1 0 0 0 0
16 17 1 0 0 0 0
7 8 1 1 0 0 0
50 58 1 0 0 0 0
13 14 1 6 0 0 0
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53 52 1 0 0 0 0
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51 50 1 0 0 0 0
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4 84 1 0 0 0 0
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4 2 1 0 0 0 0
18 29 1 0 0 0 0
2 1 2 3 0 0 0
29 27 1 0 0 0 0
2 3 1 0 0 0 0
27 21 1 0 0 0 0
84 85 1 6 0 0 0
21 20 1 0 0 0 0
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20 19 1 0 0 0 0
85 86 2 0 0 0 0
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22 23 1 0 0 0 0
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55 56 1 0 0 0 0
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33 32 1 0 0 0 0
32 31 1 0 0 0 0
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66 75 1 0 0 0 0
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71 68 1 0 0 0 0
68 67 1 0 0 0 0
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71 72 1 0 0 0 0
73 74 1 0 0 0 0
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62 63 1 0 0 0 0
69 70 1 0 0 0 0
64 65 1 0 0 0 0
79 12 1 0 0 0 0
81 82 1 0 0 0 0
9 7 1 0 0 0 0
84 83 1 0 0 0 0
83 82 1 0 0 0 0
77 16 1 0 0 0 0
77 78 1 0 0 0 0
16 13 1 0 0 0 0
37 60 1 0 0 0 0
60 48 1 0 0 0 0
48 46 1 0 0 0 0
46 39 1 0 0 0 0
39 38 1 0 0 0 0
38 37 1 0 0 0 0
46 47 1 0 0 0 0
48 49 1 0 0 0 0
60 61 1 0 0 0 0
79 80 1 6 0 0 0
40 41 1 0 0 0 0
79 81 1 0 0 0 0
56 57 1 0 0 0 0
12 11 1 0 0 0 0
41 42 1 0 0 0 0
11 10 1 0 0 0 0
42 45 1 1 0 0 0
10 9 2 0 0 0 0
81 9 1 0 0 0 0
42 43 2 0 0 0 0
13 12 1 0 0 0 0
42 44 2 0 0 0 0
50 49 1 0 0 0 0
31 30 1 0 0 0 0
33 34 1 0 0 0 0
18 17 1 0 0 0 0
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66 65 1 0 0 0 0
39 40 1 0 0 0 0
37 36 1 0 0 0 0
50133 1 1 0 0 0
53136 1 6 0 0 0
54137 1 0 0 0 0
55138 1 1 0 0 0
58142 1 6 0 0 0
59143 1 0 0 0 0
52134 1 0 0 0 0
52135 1 0 0 0 0
31120 1 6 0 0 0
35125 1 1 0 0 0
62146 1 6 0 0 0
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64148 1 1 0 0 0
34122 1 0 0 0 0
34123 1 0 0 0 0
34124 1 0 0 0 0
33121 1 6 0 0 0
18113 1 6 0 0 0
21116 1 6 0 0 0
27117 1 1 0 0 0
28118 1 0 0 0 0
29119 1 1 0 0 0
20114 1 0 0 0 0
20115 1 0 0 0 0
77160 1 0 0 0 0
77161 1 0 0 0 0
16112 1 1 0 0 0
78162 1 0 0 0 0
78163 1 0 0 0 0
12105 1 1 0 0 0
11103 1 0 0 0 0
11104 1 0 0 0 0
81167 1 1 0 0 0
83170 1 0 0 0 0
83171 1 0 0 0 0
82168 1 0 0 0 0
82169 1 0 0 0 0
80164 1 0 0 0 0
80165 1 0 0 0 0
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10102 1 0 0 0 0
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14108 1 0 0 0 0
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15110 1 0 0 0 0
15111 1 0 0 0 0
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1 91 1 0 0 0 0
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3 93 1 0 0 0 0
3 94 1 0 0 0 0
66149 1 1 0 0 0
71154 1 6 0 0 0
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69151 1 0 0 0 0
69152 1 0 0 0 0
68150 1 1 0 0 0
70153 1 0 0 0 0
37126 1 1 0 0 0
46130 1 6 0 0 0
47131 1 0 0 0 0
48132 1 1 0 0 0
60144 1 6 0 0 0
61145 1 0 0 0 0
40128 1 0 0 0 0
40129 1 0 0 0 0
39127 1 1 0 0 0
57139 1 0 0 0 0
57140 1 0 0 0 0
57141 1 0 0 0 0
M CHG 4 26 -1 45 -1 88 1 89 1
M END
> <DATABASE_ID>
NP0029274
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[Na+].[Na+].[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]6([H])C(=C([H])C([H])([H])[C@@]5([H])C4(C([H])([H])[H])C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])[C@]5([H])OC(=O)[C@@]4(C([H])([H])C6([H])[H])[C@@]5([H])C(=C([H])[H])C([H])([H])[H])OC([H])([H])[C@@]([H])(O[S]([O-])(=O)=O)[C@]3([H])O[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[S]([O-])(=O)=O)[C@@]([H])(O[H])[C@]([H])(O[C@]4([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])[C@@]4([H])O[H])[C@@]3([H])O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H84O31S2.2Na/c1-20(2)31-25-15-53(7)23-9-10-29-51(4,5)30(12-13-52(29,6)22(23)11-14-54(31,53)50(65)79-25)80-48-43(34(59)28(18-74-48)85-87(69,70)71)84-49-44(83-46-36(61)35(60)32(57)26(16-55)77-46)37(62)40(21(3)76-49)81-47-39(64)42(33(58)27(78-47)19-75-86(66,67)68)82-45-38(63)41(72-8)24(56)17-73-45;;/h9,21-22,24-49,55-64H,1,10-19H2,2-8H3,(H,66,67,68)(H,69,70,71);;/q;2*+1/p-2/t21-,22+,24-,25+,26-,27-,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38-,39-,40-,41+,42+,43-,44-,45+,46+,47+,48+,49+,52-,53+,54-;;/m1../s1
> <INCHI_KEY>
FYWLZUAITSBTGN-NDDMQLAFSA-L
> <FORMULA>
C54H82Na2O31S2
> <MOLECULAR_WEIGHT>
1337.32
> <EXACT_MASS>
1336.40768677
> <JCHEM_ACCEPTOR_COUNT>
28
> <JCHEM_ATOM_COUNT>
171
> <JCHEM_AVERAGE_POLARIZABILITY>
125.3796378460881
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
disodium (3R,4R,5R,6S)-5-{[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-{[(1S,4R,5R,8S,10R,14S,16S,19R)-5,9,9,14-tetramethyl-18-oxo-19-(prop-1-en-2-yl)-17-oxapentacyclo[14.2.1.0^{1,14}.0^{4,13}.0^{5,10}]nonadec-12-en-8-yl]oxy}oxan-3-yl sulfate
> <ALOGPS_LOGP>
1.51
> <JCHEM_LOGP>
-5.238022546641851
> <ALOGPS_LOGS>
-2.26
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
-1.7210773583101444
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3243177234194343
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786228428936596
> <JCHEM_POLAR_SURFACE_AREA>
462.9900000000001
> <JCHEM_REFRACTIVITY>
281.6929
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.29e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
disodium (3R,4R,5R,6S)-5-{[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-{[(1S,4R,5R,8S,10R,14S,16S,19R)-5,9,9,14-tetramethyl-18-oxo-19-(prop-1-en-2-yl)-17-oxapentacyclo[14.2.1.0^{1,14}.0^{4,13}.0^{5,10}]nonadec-12-en-8-yl]oxy}oxan-3-yl sulfate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0029274 (calcigeroside D1)
RDKit 3D
171178 0 0 0 0 0 0 0 0999 V2000
-0.7890 6.4269 -2.8123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0563 6.0015 -2.6567 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1022 6.4049 -3.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4108 5.1525 -1.4391 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7323 5.4018 -0.7028 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7681 4.3506 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9557 3.1589 -0.1831 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6357 3.0394 0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5293 1.7417 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5352 1.3304 0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9445 -0.1089 0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8659 -1.0747 0.2211 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1254 -2.6019 0.5103 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4799 -3.1422 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1128 -2.8358 2.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9282 -3.3895 -0.0994 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0093 -4.7888 0.1801 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7416 -5.4815 0.1729 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0224 -6.8604 -0.0626 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2193 -7.7641 0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4221 -7.5432 2.1611 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7293 -8.5801 2.8493 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3151 -9.0851 4.2805 S 0 0 1 0 0 6 0 0 0 0 0 0
-2.5983 -9.6835 3.9338 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3036 -10.0235 4.7482 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4067 -7.8485 5.0558 O 0 0 0 0 0 1 0 0 0 0 0 0
-0.8438 -6.1808 2.5518 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5433 -5.6505 3.6987 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8711 -5.1228 1.4294 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5169 -4.8848 1.0311 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7378 -3.6137 0.4090 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8150 -3.7437 -0.5242 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8969 -2.6001 -1.3776 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9974 -2.8712 -2.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1769 -1.3018 -0.5909 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9363 -0.2173 -1.5023 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8017 0.9122 -1.3565 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3340 1.7227 -0.2814 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1625 2.8827 -0.0867 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7205 3.6041 1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5028 4.3055 0.9992 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5175 5.9214 1.2204 S 0 0 2 0 0 6 0 0 0 0 0 0
0.1539 6.3229 0.9020 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5234 6.3701 0.2568 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9041 6.0771 2.6164 O 0 0 0 0 0 1 0 0 0 0 0 0
3.1464 3.7998 -1.3274 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1071 4.8447 -1.1214 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5359 3.0109 -2.5939 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2951 3.6623 -3.8688 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7180 5.0275 -3.9500 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6836 5.8719 -3.4695 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0816 7.2410 -3.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3079 7.7048 -4.9111 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7498 9.0655 -4.9479 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3398 6.8134 -5.6257 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3393 7.2525 -7.0064 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3630 6.6629 -7.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9848 5.3268 -5.4428 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0566 4.4812 -5.9069 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7498 1.6965 -2.6773 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2875 0.9147 -3.7645 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2394 -1.1721 0.6235 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7359 -0.1637 1.5212 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0833 -2.4874 1.4054 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0144 -2.3024 2.3511 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4603 -2.4409 3.7079 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0218 -3.7317 3.9202 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4527 -3.9381 5.2783 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0809 -5.3336 5.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1378 -5.4227 4.3910 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2895 -3.7895 6.2665 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7494 -3.8691 7.6208 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3820 -2.4298 6.0633 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5340 -2.3243 6.9181 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7749 -2.2330 4.6032 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3285 -0.9133 4.4507 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7889 -3.1291 -1.6018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4449 -1.6672 -1.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4631 -0.6657 -1.2456 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6882 -0.5891 -2.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7625 0.7580 -1.1287 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3552 1.3502 -2.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8577 2.8040 -2.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7682 3.6763 -1.6428 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1729 3.8564 -2.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7350 3.1968 -3.0927 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.3257 6.6707 -7.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4621 7.2527 -8.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 1 2 3
29 27 1 0
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21 20 1 0
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33 32 1 0
32 31 1 0
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50133 1 1
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54137 1 0
55138 1 1
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52134 1 0
52135 1 0
31120 1 6
35125 1 1
62146 1 6
63147 1 0
64148 1 1
34122 1 0
34123 1 0
34124 1 0
33121 1 6
18113 1 6
21116 1 6
27117 1 1
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29119 1 1
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16112 1 1
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12105 1 1
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81167 1 1
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80164 1 0
80165 1 0
80166 1 0
10102 1 0
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8101 1 0
14106 1 0
14107 1 0
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15110 1 0
15111 1 0
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66149 1 1
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68150 1 1
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37126 1 1
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47131 1 0
48132 1 1
60144 1 6
61145 1 0
40128 1 0
40129 1 0
39127 1 1
57139 1 0
57140 1 0
57141 1 0
M CHG 4 26 -1 45 -1 88 1 89 1
M END
PDB for NP0029274 (calcigeroside D1)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -0.789 6.427 -2.812 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.056 6.002 -2.657 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.102 6.405 -3.658 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.411 5.152 -1.439 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.732 5.402 -0.703 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.768 4.351 0.435 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.956 3.159 -0.183 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.636 3.039 0.634 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.529 1.742 -0.220 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.535 1.330 0.577 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.944 -0.109 0.752 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.866 -1.075 0.221 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.125 -2.602 0.510 0.00 0.00 C+0 HETATM 14 C UNK 0 -5.480 -3.142 0.018 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.113 -2.836 2.047 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.928 -3.389 -0.099 0.00 0.00 C+0 HETATM 17 O UNK 0 -3.009 -4.789 0.180 0.00 0.00 O+0 HETATM 18 C UNK 0 -1.742 -5.481 0.173 0.00 0.00 C+0 HETATM 19 O UNK 0 -2.022 -6.860 -0.063 0.00 0.00 O+0 HETATM 20 C UNK 0 -1.219 -7.764 0.677 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.422 -7.543 2.161 0.00 0.00 C+0 HETATM 22 O UNK 0 -0.729 -8.580 2.849 0.00 0.00 O+0 HETATM 23 S UNK 0 -1.315 -9.085 4.281 0.00 0.00 S+0 HETATM 24 O UNK 0 -2.598 -9.684 3.934 0.00 0.00 O+0 HETATM 25 O UNK 0 -0.304 -10.024 4.748 0.00 0.00 O+0 HETATM 26 O UNK 0 -1.407 -7.848 5.056 0.00 0.00 O-1 HETATM 27 C UNK 0 -0.844 -6.181 2.552 0.00 0.00 C+0 HETATM 28 O UNK 0 -1.543 -5.651 3.699 0.00 0.00 O+0 HETATM 29 C UNK 0 -0.871 -5.123 1.429 0.00 0.00 C+0 HETATM 30 O UNK 0 0.517 -4.885 1.031 0.00 0.00 O+0 HETATM 31 C UNK 0 0.738 -3.614 0.409 0.00 0.00 C+0 HETATM 32 O UNK 0 1.815 -3.744 -0.524 0.00 0.00 O+0 HETATM 33 C UNK 0 1.897 -2.600 -1.378 0.00 0.00 C+0 HETATM 34 C UNK 0 2.997 -2.871 -2.400 0.00 0.00 C+0 HETATM 35 C UNK 0 2.177 -1.302 -0.591 0.00 0.00 C+0 HETATM 36 O UNK 0 1.936 -0.217 -1.502 0.00 0.00 O+0 HETATM 37 C UNK 0 2.802 0.912 -1.357 0.00 0.00 C+0 HETATM 38 O UNK 0 2.334 1.723 -0.281 0.00 0.00 O+0 HETATM 39 C UNK 0 3.163 2.883 -0.087 0.00 0.00 C+0 HETATM 40 C UNK 0 2.720 3.604 1.198 0.00 0.00 C+0 HETATM 41 O UNK 0 1.503 4.306 0.999 0.00 0.00 O+0 HETATM 42 S UNK 0 1.518 5.921 1.220 0.00 0.00 S+0 HETATM 43 O UNK 0 0.154 6.323 0.902 0.00 0.00 O+0 HETATM 44 O UNK 0 2.523 6.370 0.257 0.00 0.00 O+0 HETATM 45 O UNK 0 1.904 6.077 2.616 0.00 0.00 O-1 HETATM 46 C UNK 0 3.146 3.800 -1.327 0.00 0.00 C+0 HETATM 47 O UNK 0 4.107 4.845 -1.121 0.00 0.00 O+0 HETATM 48 C UNK 0 3.536 3.011 -2.594 0.00 0.00 C+0 HETATM 49 O UNK 0 3.295 3.662 -3.869 0.00 0.00 O+0 HETATM 50 C UNK 0 3.718 5.027 -3.950 0.00 0.00 C+0 HETATM 51 O UNK 0 2.684 5.872 -3.470 0.00 0.00 O+0 HETATM 52 C UNK 0 3.082 7.241 -3.476 0.00 0.00 C+0 HETATM 53 C UNK 0 3.308 7.705 -4.911 0.00 0.00 C+0 HETATM 54 O UNK 0 3.750 9.066 -4.948 0.00 0.00 O+0 HETATM 55 C UNK 0 4.340 6.813 -5.626 0.00 0.00 C+0 HETATM 56 O UNK 0 4.339 7.253 -7.006 0.00 0.00 O+0 HETATM 57 C UNK 0 5.363 6.663 -7.797 0.00 0.00 C+0 HETATM 58 C UNK 0 3.985 5.327 -5.443 0.00 0.00 C+0 HETATM 59 O UNK 0 5.057 4.481 -5.907 0.00 0.00 O+0 HETATM 60 C UNK 0 2.750 1.696 -2.677 0.00 0.00 C+0 HETATM 61 O UNK 0 3.288 0.915 -3.765 0.00 0.00 O+0 HETATM 62 C UNK 0 1.239 -1.172 0.624 0.00 0.00 C+0 HETATM 63 O UNK 0 1.736 -0.164 1.521 0.00 0.00 O+0 HETATM 64 C UNK 0 1.083 -2.487 1.405 0.00 0.00 C+0 HETATM 65 O UNK 0 0.014 -2.302 2.351 0.00 0.00 O+0 HETATM 66 C UNK 0 0.460 -2.441 3.708 0.00 0.00 C+0 HETATM 67 O UNK 0 1.022 -3.732 3.920 0.00 0.00 O+0 HETATM 68 C UNK 0 1.453 -3.938 5.278 0.00 0.00 C+0 HETATM 69 C UNK 0 2.081 -5.334 5.356 0.00 0.00 C+0 HETATM 70 O UNK 0 3.138 -5.423 4.391 0.00 0.00 O+0 HETATM 71 C UNK 0 0.290 -3.789 6.266 0.00 0.00 C+0 HETATM 72 O UNK 0 0.749 -3.869 7.621 0.00 0.00 O+0 HETATM 73 C UNK 0 -0.382 -2.430 6.063 0.00 0.00 C+0 HETATM 74 O UNK 0 -1.534 -2.324 6.918 0.00 0.00 O+0 HETATM 75 C UNK 0 -0.775 -2.233 4.603 0.00 0.00 C+0 HETATM 76 O UNK 0 -1.329 -0.913 4.451 0.00 0.00 O+0 HETATM 77 C UNK 0 -2.789 -3.129 -1.602 0.00 0.00 C+0 HETATM 78 C UNK 0 -2.445 -1.667 -1.847 0.00 0.00 C+0 HETATM 79 C UNK 0 -3.463 -0.666 -1.246 0.00 0.00 C+0 HETATM 80 C UNK 0 -4.688 -0.589 -2.192 0.00 0.00 C+0 HETATM 81 C UNK 0 -2.763 0.758 -1.129 0.00 0.00 C+0 HETATM 82 C UNK 0 -2.355 1.350 -2.507 0.00 0.00 C+0 HETATM 83 C UNK 0 -1.858 2.804 -2.482 0.00 0.00 C+0 HETATM 84 C UNK 0 -2.768 3.676 -1.643 0.00 0.00 C+0 HETATM 85 C UNK 0 -4.173 3.856 -2.236 0.00 0.00 C+0 HETATM 86 O UNK 0 -4.735 3.197 -3.093 0.00 0.00 O+0 HETATM 87 O UNK 0 -4.730 4.962 -1.633 0.00 0.00 O+0 HETATM 88 Na UNK 0 -8.617 4.097 -3.728 0.00 0.00 Na+1 HETATM 89 Na UNK 0 -2.802 1.114 8.224 0.00 0.00 Na+1 HETATM 90 H UNK 0 -0.483 7.046 -3.649 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.009 6.182 -2.091 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.490 5.534 -4.193 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.699 7.087 -4.415 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.928 6.930 -3.169 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.585 5.270 -0.733 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.919 6.429 -0.383 0.00 0.00 H+0 HETATM 97 H UNK 0 -4.803 4.090 0.675 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.292 4.750 1.337 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.824 2.560 1.603 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.866 2.453 0.124 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.193 4.011 0.862 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.046 2.028 1.234 0.00 0.00 H+0 HETATM 103 H UNK 0 -5.093 -0.274 1.825 0.00 0.00 H+0 HETATM 104 H UNK 0 -5.913 -0.269 0.269 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.966 -0.858 0.824 0.00 0.00 H+0 HETATM 106 H UNK 0 -5.638 -4.171 0.365 0.00 0.00 H+0 HETATM 107 H UNK 0 -6.314 -2.547 0.403 0.00 0.00 H+0 HETATM 108 H UNK 0 -5.566 -3.175 -1.067 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.199 -2.438 2.501 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.966 -2.357 2.538 0.00 0.00 H+0 HETATM 111 H UNK 0 -4.163 -3.903 2.294 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.043 -2.986 0.396 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.197 -5.181 -0.726 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.167 -7.670 0.380 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.523 -8.781 0.404 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.495 -7.575 2.389 0.00 0.00 H+0 HETATM 117 H UNK 0 0.191 -6.316 2.890 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.542 -6.378 4.375 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.248 -4.201 1.874 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.147 -3.345 -0.166 0.00 0.00 H+0 HETATM 121 H UNK 0 0.955 -2.506 -1.936 0.00 0.00 H+0 HETATM 122 H UNK 0 2.788 -3.797 -2.947 0.00 0.00 H+0 HETATM 123 H UNK 0 3.088 -2.055 -3.123 0.00 0.00 H+0 HETATM 124 H UNK 0 3.965 -3.011 -1.905 0.00 0.00 H+0 HETATM 125 H UNK 0 3.219 -1.298 -0.246 0.00 0.00 H+0 HETATM 126 H UNK 0 3.826 0.565 -1.168 0.00 0.00 H+0 HETATM 127 H UNK 0 4.187 2.529 0.098 0.00 0.00 H+0 HETATM 128 H UNK 0 2.543 2.872 1.994 0.00 0.00 H+0 HETATM 129 H UNK 0 3.521 4.271 1.540 0.00 0.00 H+0 HETATM 130 H UNK 0 2.156 4.242 -1.487 0.00 0.00 H+0 HETATM 131 H UNK 0 3.607 5.571 -0.656 0.00 0.00 H+0 HETATM 132 H UNK 0 4.613 2.796 -2.576 0.00 0.00 H+0 HETATM 133 H UNK 0 4.656 5.158 -3.396 0.00 0.00 H+0 HETATM 134 H UNK 0 2.285 7.834 -3.013 0.00 0.00 H+0 HETATM 135 H UNK 0 3.975 7.384 -2.857 0.00 0.00 H+0 HETATM 136 H UNK 0 2.358 7.662 -5.459 0.00 0.00 H+0 HETATM 137 H UNK 0 3.970 9.231 -5.885 0.00 0.00 H+0 HETATM 138 H UNK 0 5.341 7.020 -5.223 0.00 0.00 H+0 HETATM 139 H UNK 0 6.326 6.671 -7.277 0.00 0.00 H+0 HETATM 140 H UNK 0 5.462 7.253 -8.712 0.00 0.00 H+0 HETATM 141 H UNK 0 5.084 5.647 -8.088 0.00 0.00 H+0 HETATM 142 H UNK 0 3.106 5.079 -6.051 0.00 0.00 H+0 HETATM 143 H UNK 0 4.819 3.583 -5.605 0.00 0.00 H+0 HETATM 144 H UNK 0 1.703 1.904 -2.937 0.00 0.00 H+0 HETATM 145 H UNK 0 3.149 1.472 -4.553 0.00 0.00 H+0 HETATM 146 H UNK 0 0.252 -0.819 0.301 0.00 0.00 H+0 HETATM 147 H UNK 0 1.712 0.680 1.019 0.00 0.00 H+0 HETATM 148 H UNK 0 2.029 -2.718 1.914 0.00 0.00 H+0 HETATM 149 H UNK 0 1.209 -1.662 3.901 0.00 0.00 H+0 HETATM 150 H UNK 0 2.241 -3.204 5.495 0.00 0.00 H+0 HETATM 151 H UNK 0 2.505 -5.531 6.345 0.00 0.00 H+0 HETATM 152 H UNK 0 1.353 -6.116 5.119 0.00 0.00 H+0 HETATM 153 H UNK 0 2.699 -5.245 3.536 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.447 -4.589 6.122 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.047 -3.679 8.157 0.00 0.00 H+0 HETATM 156 H UNK 0 0.290 -1.624 6.387 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.049 -1.579 6.547 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.573 -2.934 4.332 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.352 -0.756 3.486 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.994 -3.746 -2.035 0.00 0.00 H+0 HETATM 161 H UNK 0 -3.694 -3.421 -2.144 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.452 -1.483 -1.418 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.335 -1.508 -2.927 0.00 0.00 H+0 HETATM 164 H UNK 0 -5.338 0.262 -1.967 0.00 0.00 H+0 HETATM 165 H UNK 0 -5.303 -1.486 -2.153 0.00 0.00 H+0 HETATM 166 H UNK 0 -4.383 -0.486 -3.239 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.812 0.582 -0.602 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.193 1.298 -3.206 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.564 0.733 -2.950 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.833 2.834 -2.096 0.00 0.00 H+0 HETATM 171 H UNK 0 -1.808 3.171 -3.515 0.00 0.00 H+0 CONECT 1 2 90 91 CONECT 2 4 1 3 CONECT 3 2 92 93 94 CONECT 4 5 84 2 95 CONECT 5 6 4 87 96 CONECT 6 7 5 97 98 CONECT 7 8 84 6 9 CONECT 8 7 99 100 101 CONECT 9 7 10 81 CONECT 10 11 9 102 CONECT 11 12 10 103 104 CONECT 12 79 11 13 105 CONECT 13 14 15 16 12 CONECT 14 13 106 107 108 CONECT 15 13 109 110 111 CONECT 16 17 77 13 112 CONECT 17 16 18 CONECT 18 29 19 17 113 CONECT 19 20 18 CONECT 20 21 19 114 115 CONECT 21 27 20 22 116 CONECT 22 23 21 CONECT 23 22 24 25 26 CONECT 24 23 CONECT 25 23 CONECT 26 23 CONECT 27 29 21 28 117 CONECT 28 27 118 CONECT 29 18 27 30 119 CONECT 30 29 31 CONECT 31 64 32 30 120 CONECT 32 33 31 CONECT 33 35 32 34 121 CONECT 34 33 122 123 124 CONECT 35 62 33 36 125 CONECT 36 35 37 CONECT 37 60 38 36 126 CONECT 38 39 37 CONECT 39 46 38 40 127 CONECT 40 41 39 128 129 CONECT 41 40 42 CONECT 42 41 45 43 44 CONECT 43 42 CONECT 44 42 CONECT 45 42 CONECT 46 48 39 47 130 CONECT 47 46 131 CONECT 48 60 46 49 132 CONECT 49 48 50 CONECT 50 58 51 49 133 CONECT 51 52 50 CONECT 52 53 51 134 135 CONECT 53 55 52 54 136 CONECT 54 53 137 CONECT 55 58 53 56 138 CONECT 56 55 57 CONECT 57 56 139 140 141 CONECT 58 50 55 59 142 CONECT 59 58 143 CONECT 60 37 48 61 144 CONECT 61 60 145 CONECT 62 64 35 63 146 CONECT 63 62 147 CONECT 64 31 62 65 148 CONECT 65 64 66 CONECT 66 75 67 65 149 CONECT 67 68 66 CONECT 68 71 67 69 150 CONECT 69 70 68 151 152 CONECT 70 69 153 CONECT 71 73 68 72 154 CONECT 72 71 155 CONECT 73 75 71 74 156 CONECT 74 73 157 CONECT 75 66 73 76 158 CONECT 76 75 159 CONECT 77 16 78 160 161 CONECT 78 79 77 162 163 CONECT 79 78 12 80 81 CONECT 80 79 164 165 166 CONECT 81 82 79 9 167 CONECT 82 81 83 168 169 CONECT 83 84 82 170 171 CONECT 84 7 4 85 83 CONECT 85 84 87 86 CONECT 86 85 CONECT 87 85 5 CONECT 90 1 CONECT 91 1 CONECT 92 3 CONECT 93 3 CONECT 94 3 CONECT 95 4 CONECT 96 5 CONECT 97 6 CONECT 98 6 CONECT 99 8 CONECT 100 8 CONECT 101 8 CONECT 102 10 CONECT 103 11 CONECT 104 11 CONECT 105 12 CONECT 106 14 CONECT 107 14 CONECT 108 14 CONECT 109 15 CONECT 110 15 CONECT 111 15 CONECT 112 16 CONECT 113 18 CONECT 114 20 CONECT 115 20 CONECT 116 21 CONECT 117 27 CONECT 118 28 CONECT 119 29 CONECT 120 31 CONECT 121 33 CONECT 122 34 CONECT 123 34 CONECT 124 34 CONECT 125 35 CONECT 126 37 CONECT 127 39 CONECT 128 40 CONECT 129 40 CONECT 130 46 CONECT 131 47 CONECT 132 48 CONECT 133 50 CONECT 134 52 CONECT 135 52 CONECT 136 53 CONECT 137 54 CONECT 138 55 CONECT 139 57 CONECT 140 57 CONECT 141 57 CONECT 142 58 CONECT 143 59 CONECT 144 60 CONECT 145 61 CONECT 146 62 CONECT 147 63 CONECT 148 64 CONECT 149 66 CONECT 150 68 CONECT 151 69 CONECT 152 69 CONECT 153 70 CONECT 154 71 CONECT 155 72 CONECT 156 73 CONECT 157 74 CONECT 158 75 CONECT 159 76 CONECT 160 77 CONECT 161 77 CONECT 162 78 CONECT 163 78 CONECT 164 80 CONECT 165 80 CONECT 166 80 CONECT 167 81 CONECT 168 82 CONECT 169 82 CONECT 170 83 CONECT 171 83 MASTER 0 0 0 0 0 0 0 0 171 0 356 0 END SMILES for NP0029274 (calcigeroside D1)[Na+].[Na+].[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]6([H])C(=C([H])C([H])([H])[C@@]5([H])C4(C([H])([H])[H])C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])[C@]5([H])OC(=O)[C@@]4(C([H])([H])C6([H])[H])[C@@]5([H])C(=C([H])[H])C([H])([H])[H])OC([H])([H])[C@@]([H])(O[S]([O-])(=O)=O)[C@]3([H])O[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[S]([O-])(=O)=O)[C@@]([H])(O[H])[C@]([H])(O[C@]4([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])[C@@]4([H])O[H])[C@@]3([H])O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0029274 (calcigeroside D1)InChI=1S/C54H84O31S2.2Na/c1-20(2)31-25-15-53(7)23-9-10-29-51(4,5)30(12-13-52(29,6)22(23)11-14-54(31,53)50(65)79-25)80-48-43(34(59)28(18-74-48)85-87(69,70)71)84-49-44(83-46-36(61)35(60)32(57)26(16-55)77-46)37(62)40(21(3)76-49)81-47-39(64)42(33(58)27(78-47)19-75-86(66,67)68)82-45-38(63)41(72-8)24(56)17-73-45;;/h9,21-22,24-49,55-64H,1,10-19H2,2-8H3,(H,66,67,68)(H,69,70,71);;/q;2*+1/p-2/t21-,22+,24-,25+,26-,27-,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38-,39-,40-,41+,42+,43-,44-,45+,46+,47+,48+,49+,52-,53+,54-;;/m1../s1 3D Structure for NP0029274 (calcigeroside D1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C54H82Na2O31S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1337.3200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1336.40769 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | disodium (3R,4R,5R,6S)-5-{[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-{[(1S,4R,5R,8S,10R,14S,16S,19R)-5,9,9,14-tetramethyl-18-oxo-19-(prop-1-en-2-yl)-17-oxapentacyclo[14.2.1.0^{1,14}.0^{4,13}.0^{5,10}]nonadec-12-en-8-yl]oxy}oxan-3-yl sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | disodium (3R,4R,5R,6S)-5-{[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-{[(1S,4R,5R,8S,10R,14S,16S,19R)-5,9,9,14-tetramethyl-18-oxo-19-(prop-1-en-2-yl)-17-oxapentacyclo[14.2.1.0^{1,14}.0^{4,13}.0^{5,10}]nonadec-12-en-8-yl]oxy}oxan-3-yl sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [Na+].[Na+].[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]6([H])C(=C([H])C([H])([H])[C@@]5([H])C4(C([H])([H])[H])C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])[C@]5([H])OC(=O)[C@@]4(C([H])([H])C6([H])[H])[C@@]5([H])C(=C([H])[H])C([H])([H])[H])OC([H])([H])[C@@]([H])(O[S]([O-])(=O)=O)[C@]3([H])O[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[S]([O-])(=O)=O)[C@@]([H])(O[H])[C@]([H])(O[C@]4([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])[C@@]4([H])O[H])[C@@]3([H])O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H84O31S2.2Na/c1-20(2)31-25-15-53(7)23-9-10-29-51(4,5)30(12-13-52(29,6)22(23)11-14-54(31,53)50(65)79-25)80-48-43(34(59)28(18-74-48)85-87(69,70)71)84-49-44(83-46-36(61)35(60)32(57)26(16-55)77-46)37(62)40(21(3)76-49)81-47-39(64)42(33(58)27(78-47)19-75-86(66,67)68)82-45-38(63)41(72-8)24(56)17-73-45;;/h9,21-22,24-49,55-64H,1,10-19H2,2-8H3,(H,66,67,68)(H,69,70,71);;/q;2*+1/p-2/t21-,22+,24-,25+,26-,27-,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38-,39-,40-,41+,42+,43-,44-,45+,46+,47+,48+,49+,52-,53+,54-;;/m1../s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FYWLZUAITSBTGN-NDDMQLAFSA-L | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as oligosaccharide sulfates. These are carbohydrates containing between 3 and 9 sugar units, one of which bear one or more sulfate groups. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic oxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Organooxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Carbohydrates and carbohydrate conjugates | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligosaccharide sulfates | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 29212944 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 101063164 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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