Showing NP-Card for 3beta-hydroxy-29-O-(alpha-L-rhamnopyranosyl)cycloart-24-en-23-on-29-oic a+ (NP0036463)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 19:37:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:08:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0036463 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 3beta-hydroxy-29-O-(alpha-L-rhamnopyranosyl)cycloart-24-en-23-on-29-oic a+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | CHEMBL1951413 belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. 3beta-hydroxy-29-O-(alpha-L-rhamnopyranosyl)cycloart-24-en-23-on-29-oic a+ is found in Neoboutonia melleri. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on CHEMBL1951413 (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0036463 (3beta-hydroxy-29-O-(alpha-L-rhamnopyranosyl)cycloart-24-en-23-on-29-oic a+)Mrv1652306202121373D 100105 0 0 0 0 999 V2000 -1.5240 -9.2346 -0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2690 -8.1995 -1.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7036 -8.5544 -1.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7551 -7.0347 -2.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3425 -6.5842 -1.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -7.3800 -1.8412 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1119 -5.0866 -1.7778 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6794 -4.4727 -0.4755 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1239 -5.0058 0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6589 -2.9168 -0.5558 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5014 -2.3874 -1.7565 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1353 -1.0502 -1.3332 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3903 -0.6522 -0.0509 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0411 0.0170 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1515 0.3266 0.9054 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5775 1.6177 0.1663 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3256 2.9389 0.8713 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9147 2.9978 1.4851 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5597 4.4239 2.0466 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6630 4.9585 2.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3793 5.4565 0.9219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2329 6.6556 1.1333 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3095 4.8948 -0.3073 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1595 5.7964 -1.4135 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6874 5.1636 -2.5955 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0373 3.9987 -2.9990 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6723 3.4258 -4.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5048 4.3381 -3.2984 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2767 3.1716 -3.6118 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1353 4.9957 -2.0653 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4701 5.4251 -2.3866 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3165 6.2029 -1.6069 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4422 7.2451 -2.5889 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8233 4.3944 2.7541 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1161 5.6140 3.4443 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9273 3.2830 3.7913 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6492 1.9216 3.1828 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7136 1.8793 2.5205 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8954 1.3903 3.3198 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3392 0.4974 2.2193 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8087 -0.8233 2.8174 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2499 -1.8492 1.8228 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1983 -2.0598 0.6347 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5225 -2.7019 1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1506 -9.5982 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2651 -10.0873 -1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6110 -8.8518 -0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2634 -8.6666 -0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2082 -7.7897 -2.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7557 -9.4979 -2.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3816 -6.3248 -2.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9669 -4.8991 -1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5588 -4.6394 -2.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7158 -4.8108 -0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1333 -4.5817 0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2195 -6.0959 0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3677 -4.7776 1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3906 -2.6452 -0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8555 -2.2423 -2.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2936 -3.0872 -2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0504 -0.3077 -2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2062 -1.1870 -1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2136 0.9143 -1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5770 0.3229 0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5761 -0.6312 -1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0984 -0.1377 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1148 1.6848 -0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6512 1.5468 -0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4692 3.7436 0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1057 3.0970 1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1986 2.7666 0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 5.1620 2.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8904 4.2539 3.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3792 5.9078 3.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 6.6881 -1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0212 3.2413 -2.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7276 3.2379 -3.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6519 4.1372 -5.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2194 2.4860 -4.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5850 5.0217 -4.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0185 2.8861 -4.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2259 4.2644 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8951 4.6428 -2.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7419 6.5967 -0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4033 7.3061 -2.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6187 4.2569 2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9419 6.3674 2.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9294 3.2907 4.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2361 3.4766 4.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4172 1.6777 2.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7386 1.1868 3.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7212 1.1181 4.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8908 1.7969 3.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6346 -1.2877 3.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0378 -0.6448 3.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0830 -2.7831 2.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7424 -1.5324 1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2294 -2.9129 0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3252 -3.6522 1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0520 -2.0846 1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 15 13 1 0 0 0 0 43 42 1 0 0 0 0 42 41 1 0 0 0 0 43 13 1 0 0 0 0 36 34 1 0 0 0 0 28 30 1 0 0 0 0 30 32 1 0 0 0 0 32 24 1 0 0 0 0 13 12 1 0 0 0 0 12 11 1 0 0 0 0 11 10 1 0 0 0 0 10 43 1 0 0 0 0 36 37 1 0 0 0 0 10 8 1 0 0 0 0 34 19 1 0 0 0 0 8 7 1 0 0 0 0 19 18 1 0 0 0 0 40 39 1 1 0 0 0 38 39 1 1 0 0 0 38 37 1 0 0 0 0 15 66 1 1 0 0 0 38 18 1 0 0 0 0 43 44 1 1 0 0 0 24 25 1 0 0 0 0 19 20 1 0 0 0 0 25 26 1 0 0 0 0 18 71 1 6 0 0 0 26 28 1 0 0 0 0 13 14 1 6 0 0 0 24 23 1 0 0 0 0 34 35 1 0 0 0 0 38 40 1 0 0 0 0 10 58 1 6 0 0 0 18 17 1 0 0 0 0 8 9 1 0 0 0 0 17 16 1 0 0 0 0 19 21 1 6 0 0 0 21 23 1 0 0 0 0 16 15 1 0 0 0 0 21 22 2 0 0 0 0 40 15 1 0 0 0 0 7 5 1 0 0 0 0 5 4 1 0 0 0 0 4 2 2 3 0 0 0 2 1 1 0 0 0 0 30 31 1 0 0 0 0 5 6 2 0 0 0 0 40 41 1 0 0 0 0 2 3 1 0 0 0 0 28 29 1 0 0 0 0 26 27 1 0 0 0 0 32 33 1 0 0 0 0 33 85 1 0 0 0 0 29 81 1 0 0 0 0 28 80 1 6 0 0 0 24 75 1 1 0 0 0 27 77 1 0 0 0 0 27 78 1 0 0 0 0 27 79 1 0 0 0 0 26 76 1 1 0 0 0 32 84 1 1 0 0 0 30 82 1 1 0 0 0 31 83 1 0 0 0 0 36 88 1 0 0 0 0 36 89 1 0 0 0 0 34 86 1 6 0 0 0 37 90 1 0 0 0 0 37 91 1 0 0 0 0 17 69 1 0 0 0 0 17 70 1 0 0 0 0 16 67 1 0 0 0 0 16 68 1 0 0 0 0 42 96 1 0 0 0 0 42 97 1 0 0 0 0 41 94 1 0 0 0 0 41 95 1 0 0 0 0 12 61 1 0 0 0 0 12 62 1 0 0 0 0 11 59 1 0 0 0 0 11 60 1 0 0 0 0 8 54 1 1 0 0 0 7 52 1 0 0 0 0 7 53 1 0 0 0 0 39 92 1 0 0 0 0 39 93 1 0 0 0 0 44 98 1 0 0 0 0 44 99 1 0 0 0 0 44100 1 0 0 0 0 20 72 1 0 0 0 0 20 73 1 0 0 0 0 20 74 1 0 0 0 0 14 63 1 0 0 0 0 14 64 1 0 0 0 0 14 65 1 0 0 0 0 35 87 1 0 0 0 0 9 55 1 0 0 0 0 9 56 1 0 0 0 0 9 57 1 0 0 0 0 4 51 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 3 50 1 0 0 0 0 M END 3D MOL for NP0036463 (3beta-hydroxy-29-O-(alpha-L-rhamnopyranosyl)cycloart-24-en-23-on-29-oic a+)RDKit 3D 100105 0 0 0 0 0 0 0 0999 V2000 -1.5240 -9.2346 -0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2690 -8.1995 -1.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7036 -8.5544 -1.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7551 -7.0347 -2.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3425 -6.5842 -1.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -7.3800 -1.8412 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1119 -5.0866 -1.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6794 -4.4727 -0.4755 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1239 -5.0058 0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6589 -2.9168 -0.5558 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5014 -2.3874 -1.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 -1.0502 -1.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3903 -0.6522 -0.0509 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0411 0.0170 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1515 0.3266 0.9054 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5775 1.6177 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3256 2.9389 0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9147 2.9978 1.4851 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5597 4.4239 2.0466 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6630 4.9585 2.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3793 5.4565 0.9219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2329 6.6556 1.1333 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3095 4.8948 -0.3073 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1595 5.7964 -1.4135 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6874 5.1636 -2.5955 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0373 3.9987 -2.9990 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6723 3.4258 -4.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5048 4.3381 -3.2984 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2767 3.1716 -3.6118 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1353 4.9957 -2.0653 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4701 5.4251 -2.3866 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3165 6.2029 -1.6069 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4422 7.2451 -2.5889 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8233 4.3944 2.7541 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1161 5.6140 3.4443 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9273 3.2830 3.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6492 1.9216 3.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7136 1.8793 2.5205 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8954 1.3903 3.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3392 0.4974 2.2193 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8087 -0.8233 2.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2499 -1.8492 1.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1983 -2.0598 0.6347 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5225 -2.7019 1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1506 -9.5982 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2651 -10.0873 -1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6110 -8.8518 -0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2634 -8.6666 -0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2082 -7.7897 -2.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7557 -9.4979 -2.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3816 -6.3248 -2.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9669 -4.8991 -1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5588 -4.6394 -2.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7158 -4.8108 -0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1333 -4.5817 0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2195 -6.0959 0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3677 -4.7776 1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3906 -2.6452 -0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8555 -2.2423 -2.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2936 -3.0872 -2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0504 -0.3077 -2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2062 -1.1870 -1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2136 0.9143 -1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5770 0.3229 0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5761 -0.6312 -1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0984 -0.1377 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1148 1.6848 -0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6512 1.5468 -0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4692 3.7436 0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1057 3.0970 1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1986 2.7666 0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 5.1620 2.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8904 4.2539 3.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3792 5.9078 3.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 6.6881 -1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0212 3.2413 -2.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7276 3.2379 -3.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6519 4.1372 -5.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2194 2.4860 -4.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5850 5.0217 -4.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0185 2.8861 -4.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2259 4.2644 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8951 4.6428 -2.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7419 6.5967 -0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4033 7.3061 -2.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6187 4.2569 2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9419 6.3674 2.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9294 3.2907 4.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2361 3.4766 4.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4172 1.6777 2.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7386 1.1868 3.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7212 1.1181 4.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8908 1.7969 3.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6346 -1.2877 3.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0378 -0.6448 3.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0830 -2.7831 2.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7424 -1.5324 1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2294 -2.9129 0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3252 -3.6522 1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0520 -2.0846 1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 15 13 1 0 43 42 1 0 42 41 1 0 43 13 1 0 36 34 1 0 28 30 1 0 30 32 1 0 32 24 1 0 13 12 1 0 12 11 1 0 11 10 1 0 10 43 1 0 36 37 1 0 10 8 1 0 34 19 1 0 8 7 1 0 19 18 1 0 40 39 1 1 38 39 1 1 38 37 1 0 15 66 1 1 38 18 1 0 43 44 1 1 24 25 1 0 19 20 1 0 25 26 1 0 18 71 1 6 26 28 1 0 13 14 1 6 24 23 1 0 34 35 1 0 38 40 1 0 10 58 1 6 18 17 1 0 8 9 1 0 17 16 1 0 19 21 1 6 21 23 1 0 16 15 1 0 21 22 2 0 40 15 1 0 7 5 1 0 5 4 1 0 4 2 2 3 2 1 1 0 30 31 1 0 5 6 2 0 40 41 1 0 2 3 1 0 28 29 1 0 26 27 1 0 32 33 1 0 33 85 1 0 29 81 1 0 28 80 1 6 24 75 1 1 27 77 1 0 27 78 1 0 27 79 1 0 26 76 1 1 32 84 1 1 30 82 1 1 31 83 1 0 36 88 1 0 36 89 1 0 34 86 1 6 37 90 1 0 37 91 1 0 17 69 1 0 17 70 1 0 16 67 1 0 16 68 1 0 42 96 1 0 42 97 1 0 41 94 1 0 41 95 1 0 12 61 1 0 12 62 1 0 11 59 1 0 11 60 1 0 8 54 1 1 7 52 1 0 7 53 1 0 39 92 1 0 39 93 1 0 44 98 1 0 44 99 1 0 44100 1 0 20 72 1 0 20 73 1 0 20 74 1 0 14 63 1 0 14 64 1 0 14 65 1 0 35 87 1 0 9 55 1 0 9 56 1 0 9 57 1 0 4 51 1 0 1 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 3 50 1 0 M END 3D SDF for NP0036463 (3beta-hydroxy-29-O-(alpha-L-rhamnopyranosyl)cycloart-24-en-23-on-29-oic a+)Mrv1652306202121373D 100105 0 0 0 0 999 V2000 -1.5240 -9.2346 -0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2690 -8.1995 -1.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7036 -8.5544 -1.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7551 -7.0347 -2.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3425 -6.5842 -1.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -7.3800 -1.8412 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1119 -5.0866 -1.7778 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6794 -4.4727 -0.4755 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1239 -5.0058 0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6589 -2.9168 -0.5558 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5014 -2.3874 -1.7565 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1353 -1.0502 -1.3332 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3903 -0.6522 -0.0509 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0411 0.0170 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1515 0.3266 0.9054 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5775 1.6177 0.1663 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3256 2.9389 0.8713 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9147 2.9978 1.4851 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5597 4.4239 2.0466 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6630 4.9585 2.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3793 5.4565 0.9219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2329 6.6556 1.1333 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3095 4.8948 -0.3073 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1595 5.7964 -1.4135 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6874 5.1636 -2.5955 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0373 3.9987 -2.9990 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6723 3.4258 -4.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5048 4.3381 -3.2984 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2767 3.1716 -3.6118 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1353 4.9957 -2.0653 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4701 5.4251 -2.3866 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3165 6.2029 -1.6069 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4422 7.2451 -2.5889 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8233 4.3944 2.7541 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1161 5.6140 3.4443 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9273 3.2830 3.7913 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6492 1.9216 3.1828 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7136 1.8793 2.5205 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8954 1.3903 3.3198 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3392 0.4974 2.2193 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8087 -0.8233 2.8174 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2499 -1.8492 1.8228 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1983 -2.0598 0.6347 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5225 -2.7019 1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1506 -9.5982 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2651 -10.0873 -1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6110 -8.8518 -0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2634 -8.6666 -0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2082 -7.7897 -2.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7557 -9.4979 -2.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3816 -6.3248 -2.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9669 -4.8991 -1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5588 -4.6394 -2.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7158 -4.8108 -0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1333 -4.5817 0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2195 -6.0959 0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3677 -4.7776 1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3906 -2.6452 -0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8555 -2.2423 -2.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2936 -3.0872 -2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0504 -0.3077 -2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2062 -1.1870 -1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2136 0.9143 -1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5770 0.3229 0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5761 -0.6312 -1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0984 -0.1377 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1148 1.6848 -0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6512 1.5468 -0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4692 3.7436 0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1057 3.0970 1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1986 2.7666 0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 5.1620 2.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8904 4.2539 3.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3792 5.9078 3.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 6.6881 -1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0212 3.2413 -2.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7276 3.2379 -3.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6519 4.1372 -5.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2194 2.4860 -4.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5850 5.0217 -4.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0185 2.8861 -4.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2259 4.2644 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8951 4.6428 -2.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7419 6.5967 -0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4033 7.3061 -2.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6187 4.2569 2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9419 6.3674 2.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9294 3.2907 4.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2361 3.4766 4.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4172 1.6777 2.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7386 1.1868 3.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7212 1.1181 4.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8908 1.7969 3.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6346 -1.2877 3.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0378 -0.6448 3.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0830 -2.7831 2.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7424 -1.5324 1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2294 -2.9129 0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3252 -3.6522 1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0520 -2.0846 1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 15 13 1 0 0 0 0 43 42 1 0 0 0 0 42 41 1 0 0 0 0 43 13 1 0 0 0 0 36 34 1 0 0 0 0 28 30 1 0 0 0 0 30 32 1 0 0 0 0 32 24 1 0 0 0 0 13 12 1 0 0 0 0 12 11 1 0 0 0 0 11 10 1 0 0 0 0 10 43 1 0 0 0 0 36 37 1 0 0 0 0 10 8 1 0 0 0 0 34 19 1 0 0 0 0 8 7 1 0 0 0 0 19 18 1 0 0 0 0 40 39 1 1 0 0 0 38 39 1 1 0 0 0 38 37 1 0 0 0 0 15 66 1 1 0 0 0 38 18 1 0 0 0 0 43 44 1 1 0 0 0 24 25 1 0 0 0 0 19 20 1 0 0 0 0 25 26 1 0 0 0 0 18 71 1 6 0 0 0 26 28 1 0 0 0 0 13 14 1 6 0 0 0 24 23 1 0 0 0 0 34 35 1 0 0 0 0 38 40 1 0 0 0 0 10 58 1 6 0 0 0 18 17 1 0 0 0 0 8 9 1 0 0 0 0 17 16 1 0 0 0 0 19 21 1 6 0 0 0 21 23 1 0 0 0 0 16 15 1 0 0 0 0 21 22 2 0 0 0 0 40 15 1 0 0 0 0 7 5 1 0 0 0 0 5 4 1 0 0 0 0 4 2 2 3 0 0 0 2 1 1 0 0 0 0 30 31 1 0 0 0 0 5 6 2 0 0 0 0 40 41 1 0 0 0 0 2 3 1 0 0 0 0 28 29 1 0 0 0 0 26 27 1 0 0 0 0 32 33 1 0 0 0 0 33 85 1 0 0 0 0 29 81 1 0 0 0 0 28 80 1 6 0 0 0 24 75 1 1 0 0 0 27 77 1 0 0 0 0 27 78 1 0 0 0 0 27 79 1 0 0 0 0 26 76 1 1 0 0 0 32 84 1 1 0 0 0 30 82 1 1 0 0 0 31 83 1 0 0 0 0 36 88 1 0 0 0 0 36 89 1 0 0 0 0 34 86 1 6 0 0 0 37 90 1 0 0 0 0 37 91 1 0 0 0 0 17 69 1 0 0 0 0 17 70 1 0 0 0 0 16 67 1 0 0 0 0 16 68 1 0 0 0 0 42 96 1 0 0 0 0 42 97 1 0 0 0 0 41 94 1 0 0 0 0 41 95 1 0 0 0 0 12 61 1 0 0 0 0 12 62 1 0 0 0 0 11 59 1 0 0 0 0 11 60 1 0 0 0 0 8 54 1 1 0 0 0 7 52 1 0 0 0 0 7 53 1 0 0 0 0 39 92 1 0 0 0 0 39 93 1 0 0 0 0 44 98 1 0 0 0 0 44 99 1 0 0 0 0 44100 1 0 0 0 0 20 72 1 0 0 0 0 20 73 1 0 0 0 0 20 74 1 0 0 0 0 14 63 1 0 0 0 0 14 64 1 0 0 0 0 14 65 1 0 0 0 0 35 87 1 0 0 0 0 9 55 1 0 0 0 0 9 56 1 0 0 0 0 9 57 1 0 0 0 0 4 51 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 3 50 1 0 0 0 0 M END > <DATABASE_ID> NP0036463 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])[C@]([H])(OC(=O)[C@]2(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]34C([H])([H])[C@]33C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]24[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C36H56O8/c1-19(2)16-22(37)17-20(3)23-10-12-33(6)24-8-9-25-34(7,31(42)44-30-29(41)28(40)27(39)21(4)43-30)26(38)11-13-35(25)18-36(24,35)15-14-32(23,33)5/h16,20-21,23-30,38-41H,8-15,17-18H2,1-7H3/t20-,21+,23-,24+,25+,26+,27+,28-,29-,30+,32-,33+,34+,35-,36+/m1/s1 > <INCHI_KEY> FHQVFDVMMIBVLK-CGXBOBFCSA-N > <FORMULA> C36H56O8 > <MOLECULAR_WEIGHT> 616.836 > <EXACT_MASS> 616.397518763 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 100 > <JCHEM_AVERAGE_POLARIZABILITY> 69.26616529800913 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl (1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-4-oxohept-5-en-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-7-carboxylate > <ALOGPS_LOGP> 3.51 > <JCHEM_LOGP> 4.698724272666665 > <ALOGPS_LOGS> -5.04 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.242306443244821 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.207032141907481 > <JCHEM_PKA_STRONGEST_BASIC> -3.0377858901988386 > <JCHEM_POLAR_SURFACE_AREA> 133.52 > <JCHEM_REFRACTIVITY> 165.25599999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.62e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl (1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-4-oxohept-5-en-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-7-carboxylate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0036463 (3beta-hydroxy-29-O-(alpha-L-rhamnopyranosyl)cycloart-24-en-23-on-29-oic a+)RDKit 3D 100105 0 0 0 0 0 0 0 0999 V2000 -1.5240 -9.2346 -0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2690 -8.1995 -1.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7036 -8.5544 -1.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7551 -7.0347 -2.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3425 -6.5842 -1.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -7.3800 -1.8412 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1119 -5.0866 -1.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6794 -4.4727 -0.4755 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1239 -5.0058 0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6589 -2.9168 -0.5558 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5014 -2.3874 -1.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 -1.0502 -1.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3903 -0.6522 -0.0509 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0411 0.0170 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1515 0.3266 0.9054 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5775 1.6177 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3256 2.9389 0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9147 2.9978 1.4851 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5597 4.4239 2.0466 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6630 4.9585 2.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3793 5.4565 0.9219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2329 6.6556 1.1333 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3095 4.8948 -0.3073 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1595 5.7964 -1.4135 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6874 5.1636 -2.5955 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0373 3.9987 -2.9990 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6723 3.4258 -4.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5048 4.3381 -3.2984 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2767 3.1716 -3.6118 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1353 4.9957 -2.0653 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4701 5.4251 -2.3866 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3165 6.2029 -1.6069 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4422 7.2451 -2.5889 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8233 4.3944 2.7541 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1161 5.6140 3.4443 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9273 3.2830 3.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6492 1.9216 3.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7136 1.8793 2.5205 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8954 1.3903 3.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3392 0.4974 2.2193 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8087 -0.8233 2.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2499 -1.8492 1.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1983 -2.0598 0.6347 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5225 -2.7019 1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1506 -9.5982 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2651 -10.0873 -1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6110 -8.8518 -0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2634 -8.6666 -0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2082 -7.7897 -2.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7557 -9.4979 -2.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3816 -6.3248 -2.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9669 -4.8991 -1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5588 -4.6394 -2.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7158 -4.8108 -0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1333 -4.5817 0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2195 -6.0959 0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3677 -4.7776 1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3906 -2.6452 -0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8555 -2.2423 -2.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2936 -3.0872 -2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0504 -0.3077 -2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2062 -1.1870 -1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2136 0.9143 -1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5770 0.3229 0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5761 -0.6312 -1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0984 -0.1377 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1148 1.6848 -0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6512 1.5468 -0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4692 3.7436 0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1057 3.0970 1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1986 2.7666 0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 5.1620 2.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8904 4.2539 3.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3792 5.9078 3.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 6.6881 -1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0212 3.2413 -2.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7276 3.2379 -3.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6519 4.1372 -5.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2194 2.4860 -4.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5850 5.0217 -4.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0185 2.8861 -4.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2259 4.2644 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8951 4.6428 -2.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7419 6.5967 -0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4033 7.3061 -2.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6187 4.2569 2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9419 6.3674 2.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9294 3.2907 4.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2361 3.4766 4.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4172 1.6777 2.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7386 1.1868 3.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7212 1.1181 4.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8908 1.7969 3.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6346 -1.2877 3.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0378 -0.6448 3.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0830 -2.7831 2.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7424 -1.5324 1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2294 -2.9129 0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3252 -3.6522 1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0520 -2.0846 1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 15 13 1 0 43 42 1 0 42 41 1 0 43 13 1 0 36 34 1 0 28 30 1 0 30 32 1 0 32 24 1 0 13 12 1 0 12 11 1 0 11 10 1 0 10 43 1 0 36 37 1 0 10 8 1 0 34 19 1 0 8 7 1 0 19 18 1 0 40 39 1 1 38 39 1 1 38 37 1 0 15 66 1 1 38 18 1 0 43 44 1 1 24 25 1 0 19 20 1 0 25 26 1 0 18 71 1 6 26 28 1 0 13 14 1 6 24 23 1 0 34 35 1 0 38 40 1 0 10 58 1 6 18 17 1 0 8 9 1 0 17 16 1 0 19 21 1 6 21 23 1 0 16 15 1 0 21 22 2 0 40 15 1 0 7 5 1 0 5 4 1 0 4 2 2 3 2 1 1 0 30 31 1 0 5 6 2 0 40 41 1 0 2 3 1 0 28 29 1 0 26 27 1 0 32 33 1 0 33 85 1 0 29 81 1 0 28 80 1 6 24 75 1 1 27 77 1 0 27 78 1 0 27 79 1 0 26 76 1 1 32 84 1 1 30 82 1 1 31 83 1 0 36 88 1 0 36 89 1 0 34 86 1 6 37 90 1 0 37 91 1 0 17 69 1 0 17 70 1 0 16 67 1 0 16 68 1 0 42 96 1 0 42 97 1 0 41 94 1 0 41 95 1 0 12 61 1 0 12 62 1 0 11 59 1 0 11 60 1 0 8 54 1 1 7 52 1 0 7 53 1 0 39 92 1 0 39 93 1 0 44 98 1 0 44 99 1 0 44100 1 0 20 72 1 0 20 73 1 0 20 74 1 0 14 63 1 0 14 64 1 0 14 65 1 0 35 87 1 0 9 55 1 0 9 56 1 0 9 57 1 0 4 51 1 0 1 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 3 50 1 0 M END PDB for NP0036463 (3beta-hydroxy-29-O-(alpha-L-rhamnopyranosyl)cycloart-24-en-23-on-29-oic a+)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -1.524 -9.235 -0.827 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.269 -8.200 -1.626 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.704 -8.554 -1.915 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.755 -7.035 -2.064 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.343 -6.584 -1.878 0.00 0.00 C+0 HETATM 6 O UNK 0 0.592 -7.380 -1.841 0.00 0.00 O+0 HETATM 7 C UNK 0 -0.112 -5.087 -1.778 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.679 -4.473 -0.476 0.00 0.00 C+0 HETATM 9 C UNK 0 0.124 -5.006 0.718 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.659 -2.917 -0.556 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.501 -2.387 -1.757 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.135 -1.050 -1.333 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.390 -0.652 -0.051 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.041 0.017 -0.496 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.151 0.327 0.905 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.578 1.618 0.166 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.326 2.939 0.871 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.915 2.998 1.485 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.560 4.424 2.047 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.663 4.958 2.985 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.379 5.457 0.922 0.00 0.00 C+0 HETATM 22 O UNK 0 -0.233 6.656 1.133 0.00 0.00 O+0 HETATM 23 O UNK 0 -0.310 4.895 -0.307 0.00 0.00 O+0 HETATM 24 C UNK 0 -0.160 5.796 -1.414 0.00 0.00 C+0 HETATM 25 O UNK 0 -0.687 5.164 -2.595 0.00 0.00 O+0 HETATM 26 C UNK 0 0.037 3.999 -2.999 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.672 3.426 -4.222 0.00 0.00 C+0 HETATM 28 C UNK 0 1.505 4.338 -3.298 0.00 0.00 C+0 HETATM 29 O UNK 0 2.277 3.172 -3.612 0.00 0.00 O+0 HETATM 30 C UNK 0 2.135 4.996 -2.065 0.00 0.00 C+0 HETATM 31 O UNK 0 3.470 5.425 -2.387 0.00 0.00 O+0 HETATM 32 C UNK 0 1.317 6.203 -1.607 0.00 0.00 C+0 HETATM 33 O UNK 0 1.442 7.245 -2.589 0.00 0.00 O+0 HETATM 34 C UNK 0 0.823 4.394 2.754 0.00 0.00 C+0 HETATM 35 O UNK 0 1.116 5.614 3.444 0.00 0.00 O+0 HETATM 36 C UNK 0 0.927 3.283 3.791 0.00 0.00 C+0 HETATM 37 C UNK 0 0.649 1.922 3.183 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.714 1.879 2.521 0.00 0.00 C+0 HETATM 39 C UNK 0 -1.895 1.390 3.320 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.339 0.497 2.219 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.809 -0.823 2.817 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.250 -1.849 1.823 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.198 -2.060 0.635 0.00 0.00 C+0 HETATM 44 C UNK 0 -2.523 -2.702 1.151 0.00 0.00 C+0 HETATM 45 H UNK 0 -2.151 -9.598 -0.005 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.265 -10.087 -1.462 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.611 -8.852 -0.366 0.00 0.00 H+0 HETATM 48 H UNK 0 -4.263 -8.667 -0.981 0.00 0.00 H+0 HETATM 49 H UNK 0 -4.208 -7.790 -2.515 0.00 0.00 H+0 HETATM 50 H UNK 0 -3.756 -9.498 -2.468 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.382 -6.325 -2.596 0.00 0.00 H+0 HETATM 52 H UNK 0 0.967 -4.899 -1.848 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.559 -4.639 -2.672 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.716 -4.811 -0.359 0.00 0.00 H+0 HETATM 55 H UNK 0 1.133 -4.582 0.738 0.00 0.00 H+0 HETATM 56 H UNK 0 0.220 -6.096 0.685 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.368 -4.778 1.665 0.00 0.00 H+0 HETATM 58 H UNK 0 0.391 -2.645 -0.729 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.856 -2.242 -2.630 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.294 -3.087 -2.046 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.050 -0.308 -2.134 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.206 -1.187 -1.143 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.214 0.914 -1.097 0.00 0.00 H+0 HETATM 64 H UNK 0 0.577 0.323 0.352 0.00 0.00 H+0 HETATM 65 H UNK 0 0.576 -0.631 -1.123 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.098 -0.138 1.204 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.115 1.685 -0.823 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.651 1.547 -0.057 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.469 3.744 0.142 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.106 3.097 1.622 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.199 2.767 0.684 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.590 5.162 2.437 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.890 4.254 3.790 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.379 5.908 3.453 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.780 6.688 -1.265 0.00 0.00 H+0 HETATM 76 H UNK 0 -0.021 3.241 -2.207 0.00 0.00 H+0 HETATM 77 H UNK 0 -1.728 3.238 -3.995 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.652 4.137 -5.055 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.219 2.486 -4.550 0.00 0.00 H+0 HETATM 80 H UNK 0 1.585 5.022 -4.153 0.00 0.00 H+0 HETATM 81 H UNK 0 2.018 2.886 -4.507 0.00 0.00 H+0 HETATM 82 H UNK 0 2.226 4.264 -1.253 0.00 0.00 H+0 HETATM 83 H UNK 0 3.895 4.643 -2.793 0.00 0.00 H+0 HETATM 84 H UNK 0 1.742 6.597 -0.678 0.00 0.00 H+0 HETATM 85 H UNK 0 2.403 7.306 -2.767 0.00 0.00 H+0 HETATM 86 H UNK 0 1.619 4.257 2.009 0.00 0.00 H+0 HETATM 87 H UNK 0 0.942 6.367 2.845 0.00 0.00 H+0 HETATM 88 H UNK 0 1.929 3.291 4.239 0.00 0.00 H+0 HETATM 89 H UNK 0 0.236 3.477 4.622 0.00 0.00 H+0 HETATM 90 H UNK 0 1.417 1.678 2.439 0.00 0.00 H+0 HETATM 91 H UNK 0 0.739 1.187 3.988 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.721 1.118 4.359 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.891 1.797 3.199 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.635 -1.288 3.372 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.038 -0.645 3.571 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.083 -2.783 2.367 0.00 0.00 H+0 HETATM 97 H UNK 0 0.742 -1.532 1.484 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.229 -2.913 0.343 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.325 -3.652 1.657 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.052 -2.085 1.880 0.00 0.00 H+0 CONECT 1 2 45 46 47 CONECT 2 4 1 3 CONECT 3 2 48 49 50 CONECT 4 5 2 51 CONECT 5 7 4 6 CONECT 6 5 CONECT 7 8 5 52 53 CONECT 8 10 7 9 54 CONECT 9 8 55 56 57 CONECT 10 11 43 8 58 CONECT 11 12 10 59 60 CONECT 12 13 11 61 62 CONECT 13 15 43 12 14 CONECT 14 13 63 64 65 CONECT 15 13 66 16 40 CONECT 16 17 15 67 68 CONECT 17 18 16 69 70 CONECT 18 19 38 71 17 CONECT 19 34 18 20 21 CONECT 20 19 72 73 74 CONECT 21 19 23 22 CONECT 22 21 CONECT 23 24 21 CONECT 24 32 25 23 75 CONECT 25 24 26 CONECT 26 25 28 27 76 CONECT 27 26 77 78 79 CONECT 28 30 26 29 80 CONECT 29 28 81 CONECT 30 28 32 31 82 CONECT 31 30 83 CONECT 32 30 24 33 84 CONECT 33 32 85 CONECT 34 36 19 35 86 CONECT 35 34 87 CONECT 36 34 37 88 89 CONECT 37 36 38 90 91 CONECT 38 39 37 18 40 CONECT 39 40 38 92 93 CONECT 40 39 38 15 41 CONECT 41 42 40 94 95 CONECT 42 43 41 96 97 CONECT 43 42 13 10 44 CONECT 44 43 98 99 100 CONECT 45 1 CONECT 46 1 CONECT 47 1 CONECT 48 3 CONECT 49 3 CONECT 50 3 CONECT 51 4 CONECT 52 7 CONECT 53 7 CONECT 54 8 CONECT 55 9 CONECT 56 9 CONECT 57 9 CONECT 58 10 CONECT 59 11 CONECT 60 11 CONECT 61 12 CONECT 62 12 CONECT 63 14 CONECT 64 14 CONECT 65 14 CONECT 66 15 CONECT 67 16 CONECT 68 16 CONECT 69 17 CONECT 70 17 CONECT 71 18 CONECT 72 20 CONECT 73 20 CONECT 74 20 CONECT 75 24 CONECT 76 26 CONECT 77 27 CONECT 78 27 CONECT 79 27 CONECT 80 28 CONECT 81 29 CONECT 82 30 CONECT 83 31 CONECT 84 32 CONECT 85 33 CONECT 86 34 CONECT 87 35 CONECT 88 36 CONECT 89 36 CONECT 90 37 CONECT 91 37 CONECT 92 39 CONECT 93 39 CONECT 94 41 CONECT 95 41 CONECT 96 42 CONECT 97 42 CONECT 98 44 CONECT 99 44 CONECT 100 44 MASTER 0 0 0 0 0 0 0 0 100 0 210 0 END 3D PDB for NP0036463 (3beta-hydroxy-29-O-(alpha-L-rhamnopyranosyl)cycloart-24-en-23-on-29-oic a+)SMILES for NP0036463 (3beta-hydroxy-29-O-(alpha-L-rhamnopyranosyl)cycloart-24-en-23-on-29-oic a+)[H]O[C@@]1([H])[C@]([H])(OC(=O)[C@]2(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]34C([H])([H])[C@]33C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]24[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0036463 (3beta-hydroxy-29-O-(alpha-L-rhamnopyranosyl)cycloart-24-en-23-on-29-oic a+)InChI=1S/C36H56O8/c1-19(2)16-22(37)17-20(3)23-10-12-33(6)24-8-9-25-34(7,31(42)44-30-29(41)28(40)27(39)21(4)43-30)26(38)11-13-35(25)18-36(24,35)15-14-32(23,33)5/h16,20-21,23-30,38-41H,8-15,17-18H2,1-7H3/t20-,21+,23-,24+,25+,26+,27+,28-,29-,30+,32-,33+,34+,35-,36+/m1/s1 Structure for NP0036463 (3beta-hydroxy-29-O-(alpha-L-rhamnopyranosyl)cycloart-24-en-23-on-29-oic a+)3D Structure for NP0036463 (3beta-hydroxy-29-O-(alpha-L-rhamnopyranosyl)cycloart-24-en-23-on-29-oic a+) | 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Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C36H56O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 616.8360 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 616.39752 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl (1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-4-oxohept-5-en-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-7-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl (1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-4-oxohept-5-en-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-7-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1([H])[C@]([H])(OC(=O)[C@]2(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]34C([H])([H])[C@]33C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]24[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C36H56O8/c1-19(2)16-22(37)17-20(3)23-10-12-33(6)24-8-9-25-34(7,31(42)44-30-29(41)28(40)27(39)21(4)43-30)26(38)11-13-35(25)18-36(24,35)15-14-32(23,33)5/h16,20-21,23-30,38-41H,8-15,17-18H2,1-7H3/t20-,21+,23-,24+,25+,26+,27+,28-,29-,30+,32-,33+,34+,35-,36+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | FHQVFDVMMIBVLK-CGXBOBFCSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 28495269 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 57332777 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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