Showing metabocard for Diosgenin 3-[glucosyl-(1->4)-[glucopyranosyl-(1->6)]-glucopyranosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside] (HMDB0038022)
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Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2012-09-11 23:18:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-03-07 02:55:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0038022 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Diosgenin 3-[glucosyl-(1->4)-[glucopyranosyl-(1->6)]-glucopyranosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Diosgenin 3-[glucosyl-(1->4)-[glucopyranosyl-(1->6)]-glucopyranosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside] belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Diosgenin 3-[glucosyl-(1->4)-[glucopyranosyl-(1->6)]-glucopyranosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside] is an extremely weak basic (essentially neutral) compound (based on its pKa). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0038022 (Diosgenin 3-[glucosyl-(1->4)-[glucopyranosyl-(1->6)]-glucopyranosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside])Mrv0541 05061310102D 94105 0 0 0 0 999 V2000 2.5224 -0.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4270 0.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3009 0.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9688 -5.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2004 -0.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6545 -0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4876 -2.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6640 -2.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6277 -1.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8476 -0.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3768 -0.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0240 -0.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5532 -0.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -1.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7645 -1.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8834 -2.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9382 -9.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6366 -11.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8754 -4.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8594 -0.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0971 -8.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3365 -1.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5514 -0.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1245 0.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7924 -5.5278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9409 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2179 -1.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2937 -1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7470 -1.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4701 -1.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1505 -1.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5679 -8.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4602 -11.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3287 -3.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2735 -8.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2843 -1.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5778 0.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0212 -7.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8305 -11.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4014 0.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6510 -7.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6541 -12.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9862 -6.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9966 -9.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8274 -7.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7717 0.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1074 -11.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4396 -5.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6263 -8.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6056 -2.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1626 -6.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1523 -3.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8202 -9.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2354 -2.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3740 -7.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3184 -0.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0693 -4.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7371 -10.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0796 -7.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4118 -1.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5707 -1.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0998 -0.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9646 -1.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7618 -9.4537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2663 -10.4488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0518 -4.0534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2075 1.6048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8448 -8.0272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3772 -12.6605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8548 1.5089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1043 -6.5527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0244 -12.7563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3565 -7.0502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5432 -9.8074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4571 -6.4568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5953 0.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9310 -11.3778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2632 -5.6717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8027 -8.3329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4293 -2.8186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5504 -7.8354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6734 -0.5142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4948 -0.5590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2457 -4.8385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0415 -1.2482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7443 -8.6206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9135 -10.5446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9584 -2.6748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9032 -7.7395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7093 -6.9544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5226 -4.1972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1905 -9.9033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6887 -1.3441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3349 -2.0234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 7 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 14 9 1 0 0 0 0 22 1 1 0 0 0 0 22 9 1 0 0 0 0 22 20 1 0 0 0 0 23 2 1 0 0 0 0 24 3 1 0 0 0 0 25 4 1 0 0 0 0 26 7 2 0 0 0 0 26 15 1 0 0 0 0 27 10 1 0 0 0 0 27 15 1 0 0 0 0 28 8 1 0 0 0 0 29 11 1 0 0 0 0 29 28 1 0 0 0 0 30 16 1 0 0 0 0 30 28 1 0 0 0 0 31 16 1 0 0 0 0 32 17 1 0 0 0 0 33 18 1 0 0 0 0 34 19 1 0 0 0 0 35 21 1 0 0 0 0 36 23 1 0 0 0 0 36 31 1 0 0 0 0 37 24 1 0 0 0 0 38 32 1 0 0 0 0 39 33 1 0 0 0 0 40 37 1 0 0 0 0 41 38 1 0 0 0 0 42 39 1 0 0 0 0 45 41 1 0 0 0 0 46 40 1 0 0 0 0 47 42 1 0 0 0 0 48 43 1 0 0 0 0 49 44 1 0 0 0 0 51 25 1 0 0 0 0 51 43 1 0 0 0 0 52 34 1 0 0 0 0 52 50 1 0 0 0 0 53 35 1 0 0 0 0 53 44 1 0 0 0 0 54 50 1 0 0 0 0 55 45 1 0 0 0 0 56 46 1 0 0 0 0 57 48 1 0 0 0 0 58 47 1 0 0 0 0 59 49 1 0 0 0 0 60 54 1 0 0 0 0 61 5 1 0 0 0 0 61 12 1 0 0 0 0 61 26 1 0 0 0 0 61 29 1 0 0 0 0 62 6 1 0 0 0 0 62 13 1 0 0 0 0 62 30 1 0 0 0 0 62 36 1 0 0 0 0 63 14 1 0 0 0 0 63 23 1 0 0 0 0 64 17 1 0 0 0 0 65 18 1 0 0 0 0 66 19 1 0 0 0 0 67 37 1 0 0 0 0 68 38 1 0 0 0 0 69 39 1 0 0 0 0 70 40 1 0 0 0 0 71 41 1 0 0 0 0 72 42 1 0 0 0 0 73 43 1 0 0 0 0 74 44 1 0 0 0 0 75 45 1 0 0 0 0 76 46 1 0 0 0 0 77 47 1 0 0 0 0 78 48 1 0 0 0 0 79 49 1 0 0 0 0 80 50 1 0 0 0 0 81 21 1 0 0 0 0 81 55 1 0 0 0 0 82 20 1 0 0 0 0 82 63 1 0 0 0 0 83 24 1 0 0 0 0 83 56 1 0 0 0 0 84 25 1 0 0 0 0 84 57 1 0 0 0 0 85 27 1 0 0 0 0 85 60 1 0 0 0 0 86 32 1 0 0 0 0 86 55 1 0 0 0 0 87 33 1 0 0 0 0 87 58 1 0 0 0 0 88 34 1 0 0 0 0 88 60 1 0 0 0 0 89 35 1 0 0 0 0 89 59 1 0 0 0 0 90 51 1 0 0 0 0 90 59 1 0 0 0 0 91 52 1 0 0 0 0 91 57 1 0 0 0 0 92 53 1 0 0 0 0 92 58 1 0 0 0 0 93 54 1 0 0 0 0 93 56 1 0 0 0 0 94 31 1 0 0 0 0 94 63 1 0 0 0 0 M END 3D MOL for HMDB0038022 (Diosgenin 3-[glucosyl-(1->4)-[glucopyranosyl-(1->6)]-glucopyranosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside])HMDB0038022 RDKit 3D Diosgenin 3-[glucosyl-(1->4)-[glucopyranosyl-(1->6)]-glucopyranosyl-(1->4)-rh... 196207 0 0 0 0 0 0 0 0999 V2000 14.3570 6.1432 2.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6372 5.2690 3.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3219 3.9148 3.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8447 3.0057 2.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3480 2.9617 2.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7972 3.7345 3.0086 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1828 5.0579 2.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9154 3.4505 0.7837 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9543 2.6008 0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6628 2.4180 -1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2769 0.9675 -1.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9316 0.6534 -1.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8412 1.6683 -1.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5386 1.1045 -1.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3048 -0.1759 -2.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9652 -0.6405 -2.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 -1.8731 -1.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4654 -1.6052 -1.0256 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2570 -2.2387 -1.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9576 -2.9575 -0.1338 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6005 -3.1511 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 -4.2278 1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9450 -5.4265 0.6757 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1356 -1.8864 0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3411 -1.8707 1.8077 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6459 -1.6531 2.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1851 -2.7546 2.8287 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5675 -2.7463 2.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8599 -3.1712 1.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1064 -1.4006 3.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3181 -0.5469 1.9138 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6198 -0.1558 1.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1305 -0.4112 0.5355 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9821 0.5634 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4489 0.1872 -1.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0228 -0.9717 -1.6015 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1887 -1.3285 -1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1321 -1.5326 -2.0996 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1571 -2.3440 -1.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3999 -1.8747 -2.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4897 -2.6574 -2.2104 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5388 -2.3414 -0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5665 -3.2861 -0.1069 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3469 -2.7391 0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2392 -1.7580 1.5421 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1421 -2.6778 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9801 -2.8262 0.3960 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9310 1.1349 0.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6851 2.1475 0.3699 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0404 2.0420 0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6807 1.8890 -0.6548 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1316 3.0370 -1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0355 3.9501 -1.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6401 5.0959 -2.3050 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1639 3.7593 -0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8269 5.1150 -0.4088 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0793 3.3028 1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6811 4.2322 1.8914 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6122 3.1531 1.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5337 2.8194 2.7284 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1364 1.7898 2.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7759 1.5983 3.3644 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7350 1.3123 2.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8217 2.1191 1.4834 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0847 -0.6899 3.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7251 -1.4429 4.9575 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8707 -0.3865 2.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2174 0.6254 2.1021 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 -0.7170 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8441 -0.5943 0.8548 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1993 -1.1382 -1.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0641 -1.6208 -2.0368 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2384 -0.8343 -3.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0744 -1.5905 -4.3248 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8065 -2.7779 -4.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0170 -3.4445 -5.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0656 -2.6338 -3.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -3.5778 -3.8878 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6537 -1.2701 -3.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8291 -1.1402 -2.8412 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6341 -0.2512 -3.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8924 0.2329 -1.8463 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4699 -2.8636 -1.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6687 -2.2212 -0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3005 -1.2070 -1.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6838 -1.9192 -3.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5286 -0.6996 -1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3923 -0.6558 0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5120 0.0602 1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6643 0.3153 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3891 -1.0108 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6727 1.2682 0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8406 1.5061 2.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7724 0.6013 2.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4412 5.6368 1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4083 6.2901 2.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9123 7.1552 2.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7117 5.6910 4.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4240 4.0408 3.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1442 3.4825 4.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2926 3.3216 1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2990 2.0142 2.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0884 5.3334 1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5378 5.7668 3.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0799 2.6686 1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6094 2.6616 -1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8370 3.0379 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0315 0.5166 -1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9809 0.5577 -2.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0060 2.5767 -2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6973 1.9578 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7563 1.7944 -2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2119 0.1660 -2.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1209 -0.8164 -3.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 -2.4640 -2.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2674 -2.8982 -2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1774 -3.5854 -0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7359 -4.4246 1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7181 -3.9086 2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9363 -5.3829 0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0846 -1.7432 -0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2498 -1.5445 1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0662 -3.4876 3.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2239 -2.3374 0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9772 -3.6799 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6559 -3.9372 1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1011 -1.5166 3.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2343 -0.6862 2.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2179 1.4458 -0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0976 1.0864 -1.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5614 0.3388 -2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5784 -0.5956 -0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9948 -3.4190 -2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6290 -0.8417 -2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2079 -1.8375 -3.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7728 -3.1899 -2.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9632 -1.3732 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7222 -3.4079 0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4967 -3.7543 0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1135 -1.2932 1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2155 -3.5187 -1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1358 -2.4481 1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5330 0.3735 1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2040 1.1059 1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6731 2.7094 -2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5108 3.3960 -2.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2884 4.2311 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9298 5.7790 -2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1569 3.6482 -0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0494 5.5740 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6150 2.3473 1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4863 3.8923 2.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1611 4.1494 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3832 2.9622 3.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1227 2.8758 1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0638 1.7069 4.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3975 1.3376 3.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8615 3.0057 1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4505 0.2866 4.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4290 -2.0826 5.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0052 -0.0555 3.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6970 1.4466 2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1993 0.2202 -0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2153 0.3335 0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6381 -0.2338 -1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4836 -0.0122 -3.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1254 -3.4689 -3.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2010 -3.1378 -6.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 -4.5537 -5.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0063 -3.1587 -6.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8637 -2.9040 -2.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9622 -4.4050 -3.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8894 -1.1211 -4.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2929 -2.0052 -2.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6379 0.5893 -3.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8293 0.0384 -1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0342 -3.5421 -0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7804 -3.5750 -2.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3941 -2.9946 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3361 -1.6532 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8001 -2.3509 -3.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1248 -1.1842 -3.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3693 -2.7765 -2.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3497 -1.4169 -1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2460 -1.6982 0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4585 -0.0663 0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1639 0.9544 1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8849 -0.6386 1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3881 -0.9991 0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 -1.0876 -1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8583 -1.8775 0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6010 1.1807 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8590 1.4822 2.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1634 1.1391 3.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5422 0.1278 2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1656 -0.2327 3.2539 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 4 5 1 0 5 6 1 0 6 7 1 0 5 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 2 0 15 16 1 0 16 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 21 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 39 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 34 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 52 55 1 0 55 56 1 0 55 57 1 0 57 58 1 0 57 59 1 0 59 60 1 0 48 61 1 0 61 62 1 0 61 63 1 0 63 64 1 0 30 65 1 0 65 66 1 0 65 67 1 0 67 68 1 0 24 69 1 0 69 70 1 0 69 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 75 77 1 0 77 78 1 0 77 79 1 0 79 80 1 0 79 81 1 0 81 82 1 0 17 83 1 0 83 84 1 0 84 85 1 0 85 86 1 0 85 87 1 0 87 88 1 0 88 89 1 0 89 90 1 0 90 91 1 0 90 92 1 0 92 93 1 0 93 94 1 0 7 2 1 0 92 9 1 0 93 5 1 0 90 11 1 0 87 12 1 0 85 15 1 0 71 19 1 0 81 73 1 0 67 26 1 0 63 32 1 0 46 37 1 0 59 50 1 0 1 95 1 0 1 96 1 0 1 97 1 0 2 98 1 0 3 99 1 0 3100 1 0 4101 1 0 4102 1 0 7103 1 0 7104 1 0 9105 1 0 10106 1 0 10107 1 0 11108 1 0 12109 1 0 13110 1 0 13111 1 0 14112 1 0 16113 1 0 16114 1 0 17115 1 0 19116 1 0 21117 1 0 22118 1 0 22119 1 0 23120 1 0 24121 1 0 26122 1 0 28123 1 0 29124 1 0 29125 1 0 29126 1 0 30127 1 0 32128 1 0 34129 1 0 35130 1 0 35131 1 0 37132 1 0 39133 1 0 40134 1 0 40135 1 0 41136 1 0 42137 1 0 43138 1 0 44139 1 0 45140 1 0 46141 1 0 47142 1 0 48143 1 0 50144 1 0 52145 1 0 53146 1 0 53147 1 0 54148 1 0 55149 1 0 56150 1 0 57151 1 0 58152 1 0 59153 1 0 60154 1 0 61155 1 0 62156 1 0 63157 1 0 64158 1 0 65159 1 0 66160 1 0 67161 1 0 68162 1 0 69163 1 0 70164 1 0 71165 1 0 73166 1 0 75167 1 0 76168 1 0 76169 1 0 76170 1 0 77171 1 0 78172 1 0 79173 1 0 80174 1 0 81175 1 0 82176 1 0 83177 1 0 83178 1 0 84179 1 0 84180 1 0 86181 1 0 86182 1 0 86183 1 0 87184 1 0 88185 1 0 88186 1 0 89187 1 0 89188 1 0 91189 1 0 91190 1 0 91191 1 0 92192 1 0 93193 1 0 94194 1 0 94195 1 0 94196 1 0 M END 3D SDF for HMDB0038022 (Diosgenin 3-[glucosyl-(1->4)-[glucopyranosyl-(1->6)]-glucopyranosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside])Mrv0541 05061310102D 94105 0 0 0 0 999 V2000 2.5224 -0.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4270 0.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3009 0.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9688 -5.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2004 -0.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6545 -0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4876 -2.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6640 -2.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6277 -1.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8476 -0.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3768 -0.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0240 -0.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5532 -0.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -1.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7645 -1.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8834 -2.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9382 -9.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6366 -11.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8754 -4.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8594 -0.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0971 -8.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3365 -1.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5514 -0.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1245 0.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7924 -5.5278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9409 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2179 -1.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2937 -1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7470 -1.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4701 -1.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1505 -1.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5679 -8.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4602 -11.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3287 -3.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2735 -8.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2843 -1.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5778 0.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0212 -7.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8305 -11.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4014 0.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6510 -7.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6541 -12.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9862 -6.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9966 -9.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8274 -7.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7717 0.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1074 -11.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4396 -5.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6263 -8.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6056 -2.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1626 -6.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1523 -3.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8202 -9.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2354 -2.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3740 -7.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3184 -0.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0693 -4.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7371 -10.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0796 -7.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4118 -1.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5707 -1.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0998 -0.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9646 -1.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7618 -9.4537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2663 -10.4488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0518 -4.0534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2075 1.6048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8448 -8.0272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3772 -12.6605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8548 1.5089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1043 -6.5527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0244 -12.7563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3565 -7.0502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5432 -9.8074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4571 -6.4568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5953 0.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9310 -11.3778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2632 -5.6717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8027 -8.3329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4293 -2.8186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5504 -7.8354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6734 -0.5142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4948 -0.5590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2457 -4.8385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0415 -1.2482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7443 -8.6206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9135 -10.5446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9584 -2.6748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9032 -7.7395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7093 -6.9544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5226 -4.1972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1905 -9.9033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6887 -1.3441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3349 -2.0234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 7 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 14 9 1 0 0 0 0 22 1 1 0 0 0 0 22 9 1 0 0 0 0 22 20 1 0 0 0 0 23 2 1 0 0 0 0 24 3 1 0 0 0 0 25 4 1 0 0 0 0 26 7 2 0 0 0 0 26 15 1 0 0 0 0 27 10 1 0 0 0 0 27 15 1 0 0 0 0 28 8 1 0 0 0 0 29 11 1 0 0 0 0 29 28 1 0 0 0 0 30 16 1 0 0 0 0 30 28 1 0 0 0 0 31 16 1 0 0 0 0 32 17 1 0 0 0 0 33 18 1 0 0 0 0 34 19 1 0 0 0 0 35 21 1 0 0 0 0 36 23 1 0 0 0 0 36 31 1 0 0 0 0 37 24 1 0 0 0 0 38 32 1 0 0 0 0 39 33 1 0 0 0 0 40 37 1 0 0 0 0 41 38 1 0 0 0 0 42 39 1 0 0 0 0 45 41 1 0 0 0 0 46 40 1 0 0 0 0 47 42 1 0 0 0 0 48 43 1 0 0 0 0 49 44 1 0 0 0 0 51 25 1 0 0 0 0 51 43 1 0 0 0 0 52 34 1 0 0 0 0 52 50 1 0 0 0 0 53 35 1 0 0 0 0 53 44 1 0 0 0 0 54 50 1 0 0 0 0 55 45 1 0 0 0 0 56 46 1 0 0 0 0 57 48 1 0 0 0 0 58 47 1 0 0 0 0 59 49 1 0 0 0 0 60 54 1 0 0 0 0 61 5 1 0 0 0 0 61 12 1 0 0 0 0 61 26 1 0 0 0 0 61 29 1 0 0 0 0 62 6 1 0 0 0 0 62 13 1 0 0 0 0 62 30 1 0 0 0 0 62 36 1 0 0 0 0 63 14 1 0 0 0 0 63 23 1 0 0 0 0 64 17 1 0 0 0 0 65 18 1 0 0 0 0 66 19 1 0 0 0 0 67 37 1 0 0 0 0 68 38 1 0 0 0 0 69 39 1 0 0 0 0 70 40 1 0 0 0 0 71 41 1 0 0 0 0 72 42 1 0 0 0 0 73 43 1 0 0 0 0 74 44 1 0 0 0 0 75 45 1 0 0 0 0 76 46 1 0 0 0 0 77 47 1 0 0 0 0 78 48 1 0 0 0 0 79 49 1 0 0 0 0 80 50 1 0 0 0 0 81 21 1 0 0 0 0 81 55 1 0 0 0 0 82 20 1 0 0 0 0 82 63 1 0 0 0 0 83 24 1 0 0 0 0 83 56 1 0 0 0 0 84 25 1 0 0 0 0 84 57 1 0 0 0 0 85 27 1 0 0 0 0 85 60 1 0 0 0 0 86 32 1 0 0 0 0 86 55 1 0 0 0 0 87 33 1 0 0 0 0 87 58 1 0 0 0 0 88 34 1 0 0 0 0 88 60 1 0 0 0 0 89 35 1 0 0 0 0 89 59 1 0 0 0 0 90 51 1 0 0 0 0 90 59 1 0 0 0 0 91 52 1 0 0 0 0 91 57 1 0 0 0 0 92 53 1 0 0 0 0 92 58 1 0 0 0 0 93 54 1 0 0 0 0 93 56 1 0 0 0 0 94 31 1 0 0 0 0 94 63 1 0 0 0 0 M END > <DATABASE_ID> HMDB0038022 > <DATABASE_NAME> hmdb > <SMILES> CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CO1 > <INCHI_IDENTIFIER> InChI=1S/C63H102O31/c1-22-9-14-63(82-20-22)23(2)36-31(94-63)16-30-28-8-7-26-15-27(10-12-61(26,5)29(28)11-13-62(30,36)6)85-60-54(93-56-46(76)40(70)37(67)24(3)83-56)50(80)52(34(19-66)88-60)91-57-48(78)43(73)51(25(4)84-57)90-59-49(79)44(74)53(92-58-47(77)42(72)39(69)33(18-65)87-58)35(89-59)21-81-55-45(75)41(71)38(68)32(17-64)86-55/h7,22-25,27-60,64-80H,8-21H2,1-6H3 > <INCHI_KEY> MVJHGXUJWDGPHK-UHFFFAOYSA-N > <FORMULA> C63H102O31 > <MOLECULAR_WEIGHT> 1355.4654 > <EXACT_MASS> 1354.640506546 > <JCHEM_ACCEPTOR_COUNT> 31 > <JCHEM_AVERAGE_POLARIZABILITY> 140.5314788365736 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 17 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-({6-[(4,5-dihydroxy-6-{[4-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol > <ALOGPS_LOGP> -0.30 > <JCHEM_LOGP> -3.603888486666665 > <ALOGPS_LOGS> -2.46 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 12 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.001207105623669 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.61284671947942 > <JCHEM_PKA_STRONGEST_BASIC> -3.683369927199762 > <JCHEM_POLAR_SURFACE_AREA> 473.1300000000003 > <JCHEM_REFRACTIVITY> 311.65829999999977 > <JCHEM_ROTATABLE_BOND_COUNT> 16 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.65e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-({6-[(4,5-dihydroxy-6-{[4-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0038022 (Diosgenin 3-[glucosyl-(1->4)-[glucopyranosyl-(1->6)]-glucopyranosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside])HMDB0038022 RDKit 3D Diosgenin 3-[glucosyl-(1->4)-[glucopyranosyl-(1->6)]-glucopyranosyl-(1->4)-rh... 196207 0 0 0 0 0 0 0 0999 V2000 14.3570 6.1432 2.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6372 5.2690 3.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3219 3.9148 3.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8447 3.0057 2.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3480 2.9617 2.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7972 3.7345 3.0086 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1828 5.0579 2.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9154 3.4505 0.7837 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9543 2.6008 0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6628 2.4180 -1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2769 0.9675 -1.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9316 0.6534 -1.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8412 1.6683 -1.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5386 1.1045 -1.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3048 -0.1759 -2.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9652 -0.6405 -2.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 -1.8731 -1.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4654 -1.6052 -1.0256 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2570 -2.2387 -1.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9576 -2.9575 -0.1338 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6005 -3.1511 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 -4.2278 1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9450 -5.4265 0.6757 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1356 -1.8864 0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3411 -1.8707 1.8077 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6459 -1.6531 2.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1851 -2.7546 2.8287 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5675 -2.7463 2.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8599 -3.1712 1.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1064 -1.4006 3.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3181 -0.5469 1.9138 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6198 -0.1558 1.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1305 -0.4112 0.5355 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9821 0.5634 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4489 0.1872 -1.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0228 -0.9717 -1.6015 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1887 -1.3285 -1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1321 -1.5326 -2.0996 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1571 -2.3440 -1.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3999 -1.8747 -2.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4897 -2.6574 -2.2104 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5388 -2.3414 -0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5665 -3.2861 -0.1069 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3469 -2.7391 0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2392 -1.7580 1.5421 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1421 -2.6778 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9801 -2.8262 0.3960 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9310 1.1349 0.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6851 2.1475 0.3699 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0404 2.0420 0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6807 1.8890 -0.6548 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1316 3.0370 -1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0355 3.9501 -1.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6401 5.0959 -2.3050 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1639 3.7593 -0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8269 5.1150 -0.4088 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0793 3.3028 1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6811 4.2322 1.8914 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6122 3.1531 1.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5337 2.8194 2.7284 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1364 1.7898 2.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7759 1.5983 3.3644 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7350 1.3123 2.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8217 2.1191 1.4834 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0847 -0.6899 3.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7251 -1.4429 4.9575 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8707 -0.3865 2.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2174 0.6254 2.1021 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 -0.7170 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8441 -0.5943 0.8548 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1993 -1.1382 -1.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0641 -1.6208 -2.0368 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2384 -0.8343 -3.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0744 -1.5905 -4.3248 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8065 -2.7779 -4.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0170 -3.4445 -5.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0656 -2.6338 -3.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -3.5778 -3.8878 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6537 -1.2701 -3.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8291 -1.1402 -2.8412 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6341 -0.2512 -3.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8924 0.2329 -1.8463 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4699 -2.8636 -1.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6687 -2.2212 -0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3005 -1.2070 -1.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6838 -1.9192 -3.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5286 -0.6996 -1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3923 -0.6558 0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5120 0.0602 1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6643 0.3153 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3891 -1.0108 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6727 1.2682 0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8406 1.5061 2.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7724 0.6013 2.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4412 5.6368 1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4083 6.2901 2.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9123 7.1552 2.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7117 5.6910 4.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4240 4.0408 3.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1442 3.4825 4.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2926 3.3216 1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2990 2.0142 2.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0884 5.3334 1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5378 5.7668 3.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0799 2.6686 1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6094 2.6616 -1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8370 3.0379 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0315 0.5166 -1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9809 0.5577 -2.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0060 2.5767 -2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6973 1.9578 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7563 1.7944 -2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2119 0.1660 -2.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1209 -0.8164 -3.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 -2.4640 -2.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2674 -2.8982 -2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1774 -3.5854 -0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7359 -4.4246 1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7181 -3.9086 2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9363 -5.3829 0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0846 -1.7432 -0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2498 -1.5445 1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0662 -3.4876 3.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2239 -2.3374 0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9772 -3.6799 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6559 -3.9372 1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1011 -1.5166 3.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2343 -0.6862 2.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2179 1.4458 -0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0976 1.0864 -1.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5614 0.3388 -2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5784 -0.5956 -0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9948 -3.4190 -2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6290 -0.8417 -2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2079 -1.8375 -3.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7728 -3.1899 -2.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9632 -1.3732 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7222 -3.4079 0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4967 -3.7543 0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1135 -1.2932 1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2155 -3.5187 -1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1358 -2.4481 1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5330 0.3735 1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2040 1.1059 1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6731 2.7094 -2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5108 3.3960 -2.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2884 4.2311 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9298 5.7790 -2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1569 3.6482 -0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0494 5.5740 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6150 2.3473 1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4863 3.8923 2.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1611 4.1494 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3832 2.9622 3.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1227 2.8758 1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0638 1.7069 4.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3975 1.3376 3.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8615 3.0057 1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4505 0.2866 4.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4290 -2.0826 5.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0052 -0.0555 3.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6970 1.4466 2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1993 0.2202 -0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2153 0.3335 0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6381 -0.2338 -1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4836 -0.0122 -3.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1254 -3.4689 -3.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2010 -3.1378 -6.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 -4.5537 -5.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0063 -3.1587 -6.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 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0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6010 1.1807 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8590 1.4822 2.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1634 1.1391 3.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5422 0.1278 2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1656 -0.2327 3.2539 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 4 5 1 0 5 6 1 0 6 7 1 0 5 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 2 0 15 16 1 0 16 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 21 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 39 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 34 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 52 55 1 0 55 56 1 0 55 57 1 0 57 58 1 0 57 59 1 0 59 60 1 0 48 61 1 0 61 62 1 0 61 63 1 0 63 64 1 0 30 65 1 0 65 66 1 0 65 67 1 0 67 68 1 0 24 69 1 0 69 70 1 0 69 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 75 77 1 0 77 78 1 0 77 79 1 0 79 80 1 0 79 81 1 0 81 82 1 0 17 83 1 0 83 84 1 0 84 85 1 0 85 86 1 0 85 87 1 0 87 88 1 0 88 89 1 0 89 90 1 0 90 91 1 0 90 92 1 0 92 93 1 0 93 94 1 0 7 2 1 0 92 9 1 0 93 5 1 0 90 11 1 0 87 12 1 0 85 15 1 0 71 19 1 0 81 73 1 0 67 26 1 0 63 32 1 0 46 37 1 0 59 50 1 0 1 95 1 0 1 96 1 0 1 97 1 0 2 98 1 0 3 99 1 0 3100 1 0 4101 1 0 4102 1 0 7103 1 0 7104 1 0 9105 1 0 10106 1 0 10107 1 0 11108 1 0 12109 1 0 13110 1 0 13111 1 0 14112 1 0 16113 1 0 16114 1 0 17115 1 0 19116 1 0 21117 1 0 22118 1 0 22119 1 0 23120 1 0 24121 1 0 26122 1 0 28123 1 0 29124 1 0 29125 1 0 29126 1 0 30127 1 0 32128 1 0 34129 1 0 35130 1 0 35131 1 0 37132 1 0 39133 1 0 40134 1 0 40135 1 0 41136 1 0 42137 1 0 43138 1 0 44139 1 0 45140 1 0 46141 1 0 47142 1 0 48143 1 0 50144 1 0 52145 1 0 53146 1 0 53147 1 0 54148 1 0 55149 1 0 56150 1 0 57151 1 0 58152 1 0 59153 1 0 60154 1 0 61155 1 0 62156 1 0 63157 1 0 64158 1 0 65159 1 0 66160 1 0 67161 1 0 68162 1 0 69163 1 0 70164 1 0 71165 1 0 73166 1 0 75167 1 0 76168 1 0 76169 1 0 76170 1 0 77171 1 0 78172 1 0 79173 1 0 80174 1 0 81175 1 0 82176 1 0 83177 1 0 83178 1 0 84179 1 0 84180 1 0 86181 1 0 86182 1 0 86183 1 0 87184 1 0 88185 1 0 88186 1 0 89187 1 0 89188 1 0 91189 1 0 91190 1 0 91191 1 0 92192 1 0 93193 1 0 94194 1 0 94195 1 0 94196 1 0 M END PDB for HMDB0038022 (Diosgenin 3-[glucosyl-(1->4)-[glucopyranosyl-(1->6)]-glucopyranosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside])HEADER PROTEIN 06-MAY-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-MAY-13 0 HETATM 1 C UNK 0 4.708 -1.652 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 10.130 0.204 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 21.095 0.422 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 20.475 -10.229 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 17.174 -0.685 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 12.422 -0.497 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 17.710 -4.724 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 16.173 -4.635 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 6.772 -3.342 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 20.249 -0.864 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 15.637 -0.596 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 18.711 -0.775 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 14.099 -0.506 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 8.291 -3.592 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 20.094 -3.527 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 12.849 -4.252 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 31.618 -17.557 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 19.855 -20.881 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 22.167 -7.656 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 7.204 -0.710 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 26.315 -15.913 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 6.228 -1.901 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 10.363 -1.318 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 22.632 0.333 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 22.012 -10.319 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 18.556 -3.438 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 20.940 -2.241 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 15.482 -3.259 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 16.328 -1.972 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 13.944 -3.169 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 11.481 -3.545 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 30.927 -16.181 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 21.392 -20.970 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 23.014 -6.369 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 24.777 -15.823 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 11.731 -2.025 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 23.479 1.620 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 31.773 -14.895 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 22.084 -22.346 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 25.016 1.530 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 31.082 -13.518 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 23.621 -22.436 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 24.241 -11.784 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 22.394 -17.020 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 29.544 -13.429 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 25.707 0.154 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 24.467 -21.149 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 25.087 -10.498 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 21.702 -15.644 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 25.397 -5.172 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 22.704 -11.695 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 24.551 -6.458 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 23.931 -17.110 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 24.706 -3.796 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 28.698 -14.716 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 24.861 -1.133 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 24.396 -9.121 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 23.776 -19.773 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 22.549 -14.358 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 23.169 -3.706 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 17.865 -2.062 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 13.253 -1.793 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 9.267 -2.401 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 33.155 -17.647 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 19.164 -19.504 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 20.630 -7.566 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 22.787 2.996 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 33.310 -14.984 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 21.237 -23.633 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 25.862 2.817 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 31.928 -12.232 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 24.312 -23.812 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 24.932 -13.160 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 21.547 -18.307 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 28.853 -12.053 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 27.245 0.064 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 26.005 -21.239 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 26.625 -10.587 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 20.165 -15.555 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 26.935 -5.261 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 27.161 -14.626 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 8.724 -0.960 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 23.324 -1.043 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 22.859 -9.032 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 22.477 -2.330 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 29.389 -16.092 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 22.239 -19.683 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 22.322 -4.993 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 24.086 -14.447 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 21.857 -12.982 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 25.242 -7.835 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 24.622 -18.486 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 25.552 -2.509 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 9.958 -3.777 0.000 0.00 0.00 O+0 CONECT 1 22 CONECT 2 23 CONECT 3 24 CONECT 4 25 CONECT 5 61 CONECT 6 62 CONECT 7 8 26 CONECT 8 7 28 CONECT 9 14 22 CONECT 10 12 27 CONECT 11 13 29 CONECT 12 10 61 CONECT 13 11 62 CONECT 14 9 63 CONECT 15 26 27 CONECT 16 30 31 CONECT 17 32 64 CONECT 18 33 65 CONECT 19 34 66 CONECT 20 22 82 CONECT 21 35 81 CONECT 22 1 9 20 CONECT 23 2 36 63 CONECT 24 3 37 83 CONECT 25 4 51 84 CONECT 26 7 15 61 CONECT 27 10 15 85 CONECT 28 8 29 30 CONECT 29 11 28 61 CONECT 30 16 28 62 CONECT 31 16 36 94 CONECT 32 17 38 86 CONECT 33 18 39 87 CONECT 34 19 52 88 CONECT 35 21 53 89 CONECT 36 23 31 62 CONECT 37 24 40 67 CONECT 38 32 41 68 CONECT 39 33 42 69 CONECT 40 37 46 70 CONECT 41 38 45 71 CONECT 42 39 47 72 CONECT 43 48 51 73 CONECT 44 49 53 74 CONECT 45 41 55 75 CONECT 46 40 56 76 CONECT 47 42 58 77 CONECT 48 43 57 78 CONECT 49 44 59 79 CONECT 50 52 54 80 CONECT 51 25 43 90 CONECT 52 34 50 91 CONECT 53 35 44 92 CONECT 54 50 60 93 CONECT 55 45 81 86 CONECT 56 46 83 93 CONECT 57 48 84 91 CONECT 58 47 87 92 CONECT 59 49 89 90 CONECT 60 54 85 88 CONECT 61 5 12 26 29 CONECT 62 6 13 30 36 CONECT 63 14 23 82 94 CONECT 64 17 CONECT 65 18 CONECT 66 19 CONECT 67 37 CONECT 68 38 CONECT 69 39 CONECT 70 40 CONECT 71 41 CONECT 72 42 CONECT 73 43 CONECT 74 44 CONECT 75 45 CONECT 76 46 CONECT 77 47 CONECT 78 48 CONECT 79 49 CONECT 80 50 CONECT 81 21 55 CONECT 82 20 63 CONECT 83 24 56 CONECT 84 25 57 CONECT 85 27 60 CONECT 86 32 55 CONECT 87 33 58 CONECT 88 34 60 CONECT 89 35 59 CONECT 90 51 59 CONECT 91 52 57 CONECT 92 53 58 CONECT 93 54 56 CONECT 94 31 63 MASTER 0 0 0 0 0 0 0 0 94 0 210 0 END 3D PDB for HMDB0038022 (Diosgenin 3-[glucosyl-(1->4)-[glucopyranosyl-(1->6)]-glucopyranosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside])COMPND HMDB0038022 HETATM 1 C1 UNL 1 14.357 6.143 2.214 1.00 0.00 C HETATM 2 C2 UNL 1 13.637 5.269 3.190 1.00 0.00 C HETATM 3 C3 UNL 1 14.322 3.915 3.223 1.00 0.00 C HETATM 4 C4 UNL 1 13.845 3.006 2.113 1.00 0.00 C HETATM 5 C5 UNL 1 12.348 2.962 2.022 1.00 0.00 C HETATM 6 O1 UNL 1 11.797 3.735 3.009 1.00 0.00 O HETATM 7 C6 UNL 1 12.183 5.058 2.810 1.00 0.00 C HETATM 8 O2 UNL 1 11.915 3.451 0.784 1.00 0.00 O HETATM 9 C7 UNL 1 10.954 2.601 0.376 1.00 0.00 C HETATM 10 C8 UNL 1 10.663 2.418 -1.059 1.00 0.00 C HETATM 11 C9 UNL 1 10.277 0.967 -1.165 1.00 0.00 C HETATM 12 C10 UNL 1 8.932 0.653 -1.654 1.00 0.00 C HETATM 13 C11 UNL 1 7.841 1.668 -1.398 1.00 0.00 C HETATM 14 C12 UNL 1 6.539 1.104 -1.897 1.00 0.00 C HETATM 15 C13 UNL 1 6.305 -0.176 -2.076 1.00 0.00 C HETATM 16 C14 UNL 1 4.965 -0.640 -2.585 1.00 0.00 C HETATM 17 C15 UNL 1 4.441 -1.873 -1.973 1.00 0.00 C HETATM 18 O3 UNL 1 3.465 -1.605 -1.026 1.00 0.00 O HETATM 19 C16 UNL 1 2.257 -2.239 -1.272 1.00 0.00 C HETATM 20 O4 UNL 1 1.958 -2.958 -0.134 1.00 0.00 O HETATM 21 C17 UNL 1 0.601 -3.151 0.069 1.00 0.00 C HETATM 22 C18 UNL 1 0.357 -4.228 1.117 1.00 0.00 C HETATM 23 O5 UNL 1 0.945 -5.427 0.676 1.00 0.00 O HETATM 24 C19 UNL 1 -0.136 -1.886 0.447 1.00 0.00 C HETATM 25 O6 UNL 1 -0.341 -1.871 1.808 1.00 0.00 O HETATM 26 C20 UNL 1 -1.646 -1.653 2.166 1.00 0.00 C HETATM 27 O7 UNL 1 -2.185 -2.755 2.829 1.00 0.00 O HETATM 28 C21 UNL 1 -3.568 -2.746 2.636 1.00 0.00 C HETATM 29 C22 UNL 1 -3.860 -3.171 1.226 1.00 0.00 C HETATM 30 C23 UNL 1 -4.106 -1.401 3.009 1.00 0.00 C HETATM 31 O8 UNL 1 -4.318 -0.547 1.914 1.00 0.00 O HETATM 32 C24 UNL 1 -5.620 -0.156 1.768 1.00 0.00 C HETATM 33 O9 UNL 1 -6.130 -0.411 0.535 1.00 0.00 O HETATM 34 C25 UNL 1 -6.982 0.563 0.022 1.00 0.00 C HETATM 35 C26 UNL 1 -7.449 0.187 -1.333 1.00 0.00 C HETATM 36 O10 UNL 1 -8.023 -0.972 -1.601 1.00 0.00 O HETATM 37 C27 UNL 1 -9.189 -1.329 -1.056 1.00 0.00 C HETATM 38 O11 UNL 1 -10.132 -1.533 -2.100 1.00 0.00 O HETATM 39 C28 UNL 1 -11.157 -2.344 -1.741 1.00 0.00 C HETATM 40 C29 UNL 1 -12.400 -1.875 -2.516 1.00 0.00 C HETATM 41 O12 UNL 1 -13.490 -2.657 -2.210 1.00 0.00 O HETATM 42 C30 UNL 1 -11.539 -2.341 -0.297 1.00 0.00 C HETATM 43 O13 UNL 1 -12.566 -3.286 -0.107 1.00 0.00 O HETATM 44 C31 UNL 1 -10.347 -2.739 0.572 1.00 0.00 C HETATM 45 O14 UNL 1 -10.239 -1.758 1.542 1.00 0.00 O HETATM 46 C32 UNL 1 -9.142 -2.678 -0.339 1.00 0.00 C HETATM 47 O15 UNL 1 -7.980 -2.826 0.396 1.00 0.00 O HETATM 48 C33 UNL 1 -7.931 1.135 0.995 1.00 0.00 C HETATM 49 O16 UNL 1 -8.685 2.148 0.370 1.00 0.00 O HETATM 50 C34 UNL 1 -10.040 2.042 0.538 1.00 0.00 C HETATM 51 O17 UNL 1 -10.681 1.889 -0.655 1.00 0.00 O HETATM 52 C35 UNL 1 -11.132 3.037 -1.244 1.00 0.00 C HETATM 53 C36 UNL 1 -10.036 3.950 -1.741 1.00 0.00 C HETATM 54 O18 UNL 1 -10.640 5.096 -2.305 1.00 0.00 O HETATM 55 C37 UNL 1 -12.164 3.759 -0.401 1.00 0.00 C HETATM 56 O19 UNL 1 -11.827 5.115 -0.409 1.00 0.00 O HETATM 57 C38 UNL 1 -12.079 3.303 1.045 1.00 0.00 C HETATM 58 O20 UNL 1 -12.681 4.232 1.891 1.00 0.00 O HETATM 59 C39 UNL 1 -10.612 3.153 1.392 1.00 0.00 C HETATM 60 O21 UNL 1 -10.534 2.819 2.728 1.00 0.00 O HETATM 61 C40 UNL 1 -7.136 1.790 2.137 1.00 0.00 C HETATM 62 O22 UNL 1 -7.776 1.598 3.364 1.00 0.00 O HETATM 63 C41 UNL 1 -5.735 1.312 2.146 1.00 0.00 C HETATM 64 O23 UNL 1 -4.822 2.119 1.483 1.00 0.00 O HETATM 65 C42 UNL 1 -3.085 -0.690 3.866 1.00 0.00 C HETATM 66 O24 UNL 1 -2.725 -1.443 4.957 1.00 0.00 O HETATM 67 C43 UNL 1 -1.871 -0.386 2.976 1.00 0.00 C HETATM 68 O25 UNL 1 -2.217 0.625 2.102 1.00 0.00 O HETATM 69 C44 UNL 1 0.759 -0.717 0.006 1.00 0.00 C HETATM 70 O26 UNL 1 1.844 -0.594 0.855 1.00 0.00 O HETATM 71 C45 UNL 1 1.199 -1.138 -1.410 1.00 0.00 C HETATM 72 O27 UNL 1 0.064 -1.621 -2.037 1.00 0.00 O HETATM 73 C46 UNL 1 -0.238 -0.834 -3.133 1.00 0.00 C HETATM 74 O28 UNL 1 -0.074 -1.591 -4.325 1.00 0.00 O HETATM 75 C47 UNL 1 -0.807 -2.778 -4.217 1.00 0.00 C HETATM 76 C48 UNL 1 -1.017 -3.445 -5.554 1.00 0.00 C HETATM 77 C49 UNL 1 -2.066 -2.634 -3.411 1.00 0.00 C HETATM 78 O29 UNL 1 -2.973 -3.578 -3.888 1.00 0.00 O HETATM 79 C50 UNL 1 -2.654 -1.270 -3.576 1.00 0.00 C HETATM 80 O30 UNL 1 -3.829 -1.140 -2.841 1.00 0.00 O HETATM 81 C51 UNL 1 -1.634 -0.251 -3.102 1.00 0.00 C HETATM 82 O31 UNL 1 -1.892 0.233 -1.846 1.00 0.00 O HETATM 83 C52 UNL 1 5.470 -2.864 -1.477 1.00 0.00 C HETATM 84 C53 UNL 1 6.669 -2.221 -0.836 1.00 0.00 C HETATM 85 C54 UNL 1 7.301 -1.207 -1.803 1.00 0.00 C HETATM 86 C55 UNL 1 7.684 -1.919 -3.098 1.00 0.00 C HETATM 87 C56 UNL 1 8.529 -0.700 -1.136 1.00 0.00 C HETATM 88 C57 UNL 1 8.392 -0.656 0.378 1.00 0.00 C HETATM 89 C58 UNL 1 9.512 0.060 1.054 1.00 0.00 C HETATM 90 C59 UNL 1 10.664 0.315 0.164 1.00 0.00 C HETATM 91 C60 UNL 1 11.389 -1.011 -0.085 1.00 0.00 C HETATM 92 C61 UNL 1 11.673 1.268 0.662 1.00 0.00 C HETATM 93 C62 UNL 1 11.841 1.506 2.105 1.00 0.00 C HETATM 94 C63 UNL 1 12.772 0.601 2.829 1.00 0.00 C HETATM 95 H1 UNL 1 14.441 5.637 1.222 1.00 0.00 H HETATM 96 H2 UNL 1 15.408 6.290 2.554 1.00 0.00 H HETATM 97 H3 UNL 1 13.912 7.155 2.126 1.00 0.00 H HETATM 98 H4 UNL 1 13.712 5.691 4.213 1.00 0.00 H HETATM 99 H5 UNL 1 15.424 4.041 3.100 1.00 0.00 H HETATM 100 H6 UNL 1 14.144 3.482 4.223 1.00 0.00 H HETATM 101 H7 UNL 1 14.293 3.322 1.125 1.00 0.00 H HETATM 102 H8 UNL 1 14.299 2.014 2.308 1.00 0.00 H HETATM 103 H9 UNL 1 12.088 5.333 1.727 1.00 0.00 H HETATM 104 H10 UNL 1 11.538 5.767 3.379 1.00 0.00 H HETATM 105 H11 UNL 1 10.080 2.669 1.048 1.00 0.00 H HETATM 106 H12 UNL 1 11.609 2.662 -1.620 1.00 0.00 H HETATM 107 H13 UNL 1 9.837 3.038 -1.410 1.00 0.00 H HETATM 108 H14 UNL 1 11.032 0.517 -1.893 1.00 0.00 H HETATM 109 H15 UNL 1 8.981 0.558 -2.781 1.00 0.00 H HETATM 110 H16 UNL 1 8.006 2.577 -2.006 1.00 0.00 H HETATM 111 H17 UNL 1 7.697 1.958 -0.365 1.00 0.00 H HETATM 112 H18 UNL 1 5.756 1.794 -2.117 1.00 0.00 H HETATM 113 H19 UNL 1 4.212 0.166 -2.519 1.00 0.00 H HETATM 114 H20 UNL 1 5.121 -0.816 -3.688 1.00 0.00 H HETATM 115 H21 UNL 1 3.888 -2.464 -2.771 1.00 0.00 H HETATM 116 H22 UNL 1 2.267 -2.898 -2.134 1.00 0.00 H HETATM 117 H23 UNL 1 0.177 -3.585 -0.873 1.00 0.00 H HETATM 118 H24 UNL 1 -0.736 -4.425 1.116 1.00 0.00 H HETATM 119 H25 UNL 1 0.718 -3.909 2.098 1.00 0.00 H HETATM 120 H26 UNL 1 1.936 -5.383 0.703 1.00 0.00 H HETATM 121 H27 UNL 1 -1.085 -1.743 -0.115 1.00 0.00 H HETATM 122 H28 UNL 1 -2.250 -1.545 1.234 1.00 0.00 H HETATM 123 H29 UNL 1 -4.066 -3.488 3.320 1.00 0.00 H HETATM 124 H30 UNL 1 -4.224 -2.337 0.602 1.00 0.00 H HETATM 125 H31 UNL 1 -2.977 -3.680 0.752 1.00 0.00 H HETATM 126 H32 UNL 1 -4.656 -3.937 1.250 1.00 0.00 H HETATM 127 H33 UNL 1 -5.101 -1.517 3.538 1.00 0.00 H HETATM 128 H34 UNL 1 -6.234 -0.686 2.546 1.00 0.00 H HETATM 129 H35 UNL 1 -6.218 1.446 -0.179 1.00 0.00 H HETATM 130 H36 UNL 1 -8.098 1.086 -1.670 1.00 0.00 H HETATM 131 H37 UNL 1 -6.561 0.339 -2.058 1.00 0.00 H HETATM 132 H38 UNL 1 -9.578 -0.596 -0.355 1.00 0.00 H HETATM 133 H39 UNL 1 -10.995 -3.419 -2.033 1.00 0.00 H HETATM 134 H40 UNL 1 -12.629 -0.842 -2.189 1.00 0.00 H HETATM 135 H41 UNL 1 -12.208 -1.837 -3.606 1.00 0.00 H HETATM 136 H42 UNL 1 -13.773 -3.190 -2.989 1.00 0.00 H HETATM 137 H43 UNL 1 -11.963 -1.373 -0.041 1.00 0.00 H HETATM 138 H44 UNL 1 -12.722 -3.408 0.881 1.00 0.00 H HETATM 139 H45 UNL 1 -10.497 -3.754 0.996 1.00 0.00 H HETATM 140 H46 UNL 1 -11.114 -1.293 1.679 1.00 0.00 H HETATM 141 H47 UNL 1 -9.215 -3.519 -1.090 1.00 0.00 H HETATM 142 H48 UNL 1 -8.136 -2.448 1.293 1.00 0.00 H HETATM 143 H49 UNL 1 -8.533 0.374 1.486 1.00 0.00 H HETATM 144 H50 UNL 1 -10.204 1.106 1.153 1.00 0.00 H HETATM 145 H51 UNL 1 -11.673 2.709 -2.185 1.00 0.00 H HETATM 146 H52 UNL 1 -9.511 3.396 -2.572 1.00 0.00 H HETATM 147 H53 UNL 1 -9.288 4.231 -1.008 1.00 0.00 H HETATM 148 H54 UNL 1 -9.930 5.779 -2.359 1.00 0.00 H HETATM 149 H55 UNL 1 -13.157 3.648 -0.832 1.00 0.00 H HETATM 150 H56 UNL 1 -12.049 5.574 0.444 1.00 0.00 H HETATM 151 H57 UNL 1 -12.615 2.347 1.139 1.00 0.00 H HETATM 152 H58 UNL 1 -13.486 3.892 2.347 1.00 0.00 H HETATM 153 H59 UNL 1 -10.161 4.149 1.181 1.00 0.00 H HETATM 154 H60 UNL 1 -11.383 2.962 3.174 1.00 0.00 H HETATM 155 H61 UNL 1 -7.123 2.876 1.920 1.00 0.00 H HETATM 156 H62 UNL 1 -7.064 1.707 4.072 1.00 0.00 H HETATM 157 H63 UNL 1 -5.397 1.338 3.230 1.00 0.00 H HETATM 158 H64 UNL 1 -4.862 3.006 1.939 1.00 0.00 H HETATM 159 H65 UNL 1 -3.451 0.287 4.235 1.00 0.00 H HETATM 160 H66 UNL 1 -3.429 -2.083 5.248 1.00 0.00 H HETATM 161 H67 UNL 1 -1.005 -0.056 3.542 1.00 0.00 H HETATM 162 H68 UNL 1 -1.697 1.447 2.210 1.00 0.00 H HETATM 163 H69 UNL 1 0.199 0.220 -0.119 1.00 0.00 H HETATM 164 H70 UNL 1 2.215 0.334 0.763 1.00 0.00 H HETATM 165 H71 UNL 1 1.638 -0.234 -1.864 1.00 0.00 H HETATM 166 H72 UNL 1 0.484 -0.012 -3.199 1.00 0.00 H HETATM 167 H73 UNL 1 -0.125 -3.469 -3.632 1.00 0.00 H HETATM 168 H74 UNL 1 -0.201 -3.138 -6.235 1.00 0.00 H HETATM 169 H75 UNL 1 -0.958 -4.554 -5.407 1.00 0.00 H HETATM 170 H76 UNL 1 -2.006 -3.159 -6.003 1.00 0.00 H HETATM 171 H77 UNL 1 -1.864 -2.904 -2.355 1.00 0.00 H HETATM 172 H78 UNL 1 -2.962 -4.405 -3.316 1.00 0.00 H HETATM 173 H79 UNL 1 -2.889 -1.121 -4.655 1.00 0.00 H HETATM 174 H80 UNL 1 -4.293 -2.005 -2.907 1.00 0.00 H HETATM 175 H81 UNL 1 -1.638 0.589 -3.848 1.00 0.00 H HETATM 176 H82 UNL 1 -2.829 0.038 -1.579 1.00 0.00 H HETATM 177 H83 UNL 1 5.034 -3.542 -0.693 1.00 0.00 H HETATM 178 H84 UNL 1 5.780 -3.575 -2.295 1.00 0.00 H HETATM 179 H85 UNL 1 7.394 -2.995 -0.577 1.00 0.00 H HETATM 180 H86 UNL 1 6.336 -1.653 0.037 1.00 0.00 H HETATM 181 H87 UNL 1 6.800 -2.351 -3.606 1.00 0.00 H HETATM 182 H88 UNL 1 8.125 -1.184 -3.800 1.00 0.00 H HETATM 183 H89 UNL 1 8.369 -2.776 -2.894 1.00 0.00 H HETATM 184 H90 UNL 1 9.350 -1.417 -1.410 1.00 0.00 H HETATM 185 H91 UNL 1 8.246 -1.698 0.733 1.00 0.00 H HETATM 186 H92 UNL 1 7.458 -0.066 0.593 1.00 0.00 H HETATM 187 H93 UNL 1 9.164 0.954 1.617 1.00 0.00 H HETATM 188 H94 UNL 1 9.885 -0.639 1.860 1.00 0.00 H HETATM 189 H95 UNL 1 12.388 -0.999 0.448 1.00 0.00 H HETATM 190 H96 UNL 1 11.660 -1.088 -1.156 1.00 0.00 H HETATM 191 H97 UNL 1 10.858 -1.877 0.323 1.00 0.00 H HETATM 192 H98 UNL 1 12.601 1.181 0.079 1.00 0.00 H HETATM 193 H99 UNL 1 10.859 1.482 2.603 1.00 0.00 H HETATM 194 HA0 UNL 1 13.163 1.139 3.725 1.00 0.00 H HETATM 195 HA1 UNL 1 13.542 0.128 2.214 1.00 0.00 H HETATM 196 HA2 UNL 1 12.166 -0.233 3.254 1.00 0.00 H CONECT 1 2 95 96 97 CONECT 2 3 7 98 CONECT 3 4 99 100 CONECT 4 5 101 102 CONECT 5 6 8 93 CONECT 6 7 CONECT 7 103 104 CONECT 8 9 CONECT 9 10 92 105 CONECT 10 11 106 107 CONECT 11 12 90 108 CONECT 12 13 87 109 CONECT 13 14 110 111 CONECT 14 15 15 112 CONECT 15 16 85 CONECT 16 17 113 114 CONECT 17 18 83 115 CONECT 18 19 CONECT 19 20 71 116 CONECT 20 21 CONECT 21 22 24 117 CONECT 22 23 118 119 CONECT 23 120 CONECT 24 25 69 121 CONECT 25 26 CONECT 26 27 67 122 CONECT 27 28 CONECT 28 29 30 123 CONECT 29 124 125 126 CONECT 30 31 65 127 CONECT 31 32 CONECT 32 33 63 128 CONECT 33 34 CONECT 34 35 48 129 CONECT 35 36 130 131 CONECT 36 37 CONECT 37 38 46 132 CONECT 38 39 CONECT 39 40 42 133 CONECT 40 41 134 135 CONECT 41 136 CONECT 42 43 44 137 CONECT 43 138 CONECT 44 45 46 139 CONECT 45 140 CONECT 46 47 141 CONECT 47 142 CONECT 48 49 61 143 CONECT 49 50 CONECT 50 51 59 144 CONECT 51 52 CONECT 52 53 55 145 CONECT 53 54 146 147 CONECT 54 148 CONECT 55 56 57 149 CONECT 56 150 CONECT 57 58 59 151 CONECT 58 152 CONECT 59 60 153 CONECT 60 154 CONECT 61 62 63 155 CONECT 62 156 CONECT 63 64 157 CONECT 64 158 CONECT 65 66 67 159 CONECT 66 160 CONECT 67 68 161 CONECT 68 162 CONECT 69 70 71 163 CONECT 70 164 CONECT 71 72 165 CONECT 72 73 CONECT 73 74 81 166 CONECT 74 75 CONECT 75 76 77 167 CONECT 76 168 169 170 CONECT 77 78 79 171 CONECT 78 172 CONECT 79 80 81 173 CONECT 80 174 CONECT 81 82 175 CONECT 82 176 CONECT 83 84 177 178 CONECT 84 85 179 180 CONECT 85 86 87 CONECT 86 181 182 183 CONECT 87 88 184 CONECT 88 89 185 186 CONECT 89 90 187 188 CONECT 90 91 92 CONECT 91 189 190 191 CONECT 92 93 192 CONECT 93 94 193 CONECT 94 194 195 196 END SMILES for HMDB0038022 (Diosgenin 3-[glucosyl-(1->4)-[glucopyranosyl-(1->6)]-glucopyranosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside])CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CO1 INCHI for HMDB0038022 (Diosgenin 3-[glucosyl-(1->4)-[glucopyranosyl-(1->6)]-glucopyranosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside])InChI=1S/C63H102O31/c1-22-9-14-63(82-20-22)23(2)36-31(94-63)16-30-28-8-7-26-15-27(10-12-61(26,5)29(28)11-13-62(30,36)6)85-60-54(93-56-46(76)40(70)37(67)24(3)83-56)50(80)52(34(19-66)88-60)91-57-48(78)43(73)51(25(4)84-57)90-59-49(79)44(74)53(92-58-47(77)42(72)39(69)33(18-65)87-58)35(89-59)21-81-55-45(75)41(71)38(68)32(17-64)86-55/h7,22-25,27-60,64-80H,8-21H2,1-6H3 Structure for HMDB0038022 (Diosgenin 3-[glucosyl-(1->4)-[glucopyranosyl-(1->6)]-glucopyranosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside])3D Structure for HMDB0038022 (Diosgenin 3-[glucosyl-(1->4)-[glucopyranosyl-(1->6)]-glucopyranosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside]) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C63H102O31 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 1355.4654 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 1354.640506546 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-({6-[(4,5-dihydroxy-6-{[4-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 2-({6-[(4,5-dihydroxy-6-{[4-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | 121372-77-8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CO1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C63H102O31/c1-22-9-14-63(82-20-22)23(2)36-31(94-63)16-30-28-8-7-26-15-27(10-12-61(26,5)29(28)11-13-62(30,36)6)85-60-54(93-56-46(76)40(70)37(67)24(3)83-56)50(80)52(34(19-66)88-60)91-57-48(78)43(73)51(25(4)84-57)90-59-49(79)44(74)53(92-58-47(77)42(72)39(69)33(18-65)87-58)35(89-59)21-81-55-45(75)41(71)38(68)32(17-64)86-55/h7,22-25,27-60,64-80H,8-21H2,1-6H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | MVJHGXUJWDGPHK-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Steroids and steroid derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Steroidal glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Steroidal saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | Biological location
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Process | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | Biological role
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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 IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
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Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations |
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Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways |
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Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | FDB017231 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 14393909 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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