Showing NP-Card for vibsatin B (NP0042826)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:23:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0042826 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | vibsatin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | vibsatin B is found in Viburnum tinus cv. variegatus. It was first documented in 2014 (Gao, X., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0042826 (vibsatin B)Mrv1652306212102233D 57 58 0 0 0 0 999 V2000 2.3461 4.4105 0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1701 3.0411 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0034 2.5724 -0.4652 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9215 2.2776 0.7278 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7726 0.9382 -0.0256 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7157 1.2179 -1.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1743 2.2385 -1.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3248 0.1532 -2.4572 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6175 -0.2367 -1.9726 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5417 0.7627 -3.8596 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5589 1.7716 -3.8066 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4396 -1.1117 -2.5116 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0017 -0.8697 -2.9562 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7559 -0.4721 -1.6901 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9417 -1.0409 -0.4883 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8479 -2.0470 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2351 -1.7940 -1.1507 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4580 0.1215 0.4669 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1190 -0.3994 1.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7553 -0.0182 2.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4087 -0.5321 4.2193 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7394 0.2652 5.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2629 1.3666 5.2448 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3148 -0.4552 6.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6762 -0.1643 7.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6356 0.9179 8.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1126 -0.9594 8.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5069 5.0478 0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2732 4.8586 0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4005 4.3282 2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0531 2.9209 0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0011 2.1083 1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6899 0.3678 0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 0.5219 -2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6378 1.2069 -4.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9083 -0.0030 -4.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1785 2.5323 -3.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9237 -1.8304 -3.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 -1.8076 -3.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1093 -0.1241 -3.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8652 0.6156 -1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7783 -0.8662 -1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6796 -1.5349 0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2930 -2.6192 1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2803 -2.7781 -0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0414 -2.8419 -1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1388 -1.8198 -0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 0.8165 0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6919 -1.1219 1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5797 0.6852 2.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3692 -1.2791 6.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0872 1.7646 8.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3231 0.5383 8.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2625 1.2828 7.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9173 -1.4668 9.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5982 -1.7240 8.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4133 -0.2972 9.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 21 22 1 0 0 0 0 8 12 1 0 0 0 0 22 24 1 0 0 0 0 12 13 1 0 0 0 0 24 25 2 3 0 0 0 13 14 1 0 0 0 0 25 26 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 8 9 1 1 0 0 0 18 5 1 0 0 0 0 5 4 1 0 0 0 0 8 10 1 0 0 0 0 18 19 1 0 0 0 0 10 11 1 0 0 0 0 4 2 1 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 19 20 2 0 0 0 0 15 16 1 1 0 0 0 5 6 1 0 0 0 0 25 27 1 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 5 33 1 6 0 0 0 12 38 1 6 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 18 48 1 1 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 24 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 9 34 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 M END 3D MOL for NP0042826 (vibsatin B)RDKit 3D 57 58 0 0 0 0 0 0 0 0999 V2000 2.3461 4.4105 0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1701 3.0411 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0034 2.5724 -0.4652 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9215 2.2776 0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7726 0.9382 -0.0256 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7157 1.2179 -1.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1743 2.2385 -1.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3248 0.1532 -2.4572 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6175 -0.2367 -1.9726 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5417 0.7627 -3.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5589 1.7716 -3.8066 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4396 -1.1117 -2.5116 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0017 -0.8697 -2.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7559 -0.4721 -1.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9417 -1.0409 -0.4883 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8479 -2.0470 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2351 -1.7940 -1.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4580 0.1215 0.4669 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1190 -0.3994 1.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7553 -0.0182 2.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4087 -0.5321 4.2193 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7394 0.2652 5.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2629 1.3666 5.2448 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3148 -0.4552 6.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6762 -0.1643 7.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6356 0.9179 8.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1126 -0.9594 8.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5069 5.0478 0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2732 4.8586 0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4005 4.3282 2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0531 2.9209 0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0011 2.1083 1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6899 0.3678 0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 0.5219 -2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6378 1.2069 -4.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9083 -0.0030 -4.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1785 2.5323 -3.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9237 -1.8304 -3.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 -1.8076 -3.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1093 -0.1241 -3.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8652 0.6156 -1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7783 -0.8662 -1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6796 -1.5349 0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2930 -2.6192 1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2803 -2.7781 -0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0414 -2.8419 -1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1388 -1.8198 -0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 0.8165 0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6919 -1.1219 1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5797 0.6852 2.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3692 -1.2791 6.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0872 1.7646 8.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3231 0.5383 8.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2625 1.2828 7.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9173 -1.4668 9.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5982 -1.7240 8.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4133 -0.2972 9.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 21 22 1 0 8 12 1 0 22 24 1 0 12 13 1 0 24 25 2 3 13 14 1 0 25 26 1 0 14 15 1 0 15 17 1 0 12 17 1 0 15 18 1 0 8 9 1 1 18 5 1 0 5 4 1 0 8 10 1 0 18 19 1 0 10 11 1 0 4 2 1 0 2 3 2 0 2 1 1 0 19 20 2 0 15 16 1 1 5 6 1 0 25 27 1 0 20 21 1 0 22 23 2 0 6 8 1 0 6 7 2 0 5 33 1 6 12 38 1 6 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 18 48 1 1 19 49 1 0 20 50 1 0 24 51 1 0 26 52 1 0 26 53 1 0 26 54 1 0 17 46 1 0 17 47 1 0 9 34 1 0 4 31 1 0 4 32 1 0 10 35 1 0 10 36 1 0 11 37 1 0 1 28 1 0 1 29 1 0 1 30 1 0 16 43 1 0 16 44 1 0 16 45 1 0 27 55 1 0 27 56 1 0 27 57 1 0 M END 3D SDF for NP0042826 (vibsatin B)Mrv1652306212102233D 57 58 0 0 0 0 999 V2000 2.3461 4.4105 0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1701 3.0411 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0034 2.5724 -0.4652 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9215 2.2776 0.7278 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7726 0.9382 -0.0256 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7157 1.2179 -1.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1743 2.2385 -1.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3248 0.1532 -2.4572 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6175 -0.2367 -1.9726 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5417 0.7627 -3.8596 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5589 1.7716 -3.8066 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4396 -1.1117 -2.5116 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0017 -0.8697 -2.9562 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7559 -0.4721 -1.6901 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9417 -1.0409 -0.4883 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8479 -2.0470 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2351 -1.7940 -1.1507 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4580 0.1215 0.4669 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1190 -0.3994 1.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7553 -0.0182 2.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4087 -0.5321 4.2193 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7394 0.2652 5.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2629 1.3666 5.2448 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3148 -0.4552 6.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6762 -0.1643 7.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6356 0.9179 8.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1126 -0.9594 8.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5069 5.0478 0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2732 4.8586 0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4005 4.3282 2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0531 2.9209 0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0011 2.1083 1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6899 0.3678 0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 0.5219 -2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6378 1.2069 -4.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9083 -0.0030 -4.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1785 2.5323 -3.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9237 -1.8304 -3.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 -1.8076 -3.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1093 -0.1241 -3.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8652 0.6156 -1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7783 -0.8662 -1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6796 -1.5349 0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2930 -2.6192 1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2803 -2.7781 -0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0414 -2.8419 -1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1388 -1.8198 -0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 0.8165 0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6919 -1.1219 1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5797 0.6852 2.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3692 -1.2791 6.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0872 1.7646 8.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3231 0.5383 8.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2625 1.2828 7.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9173 -1.4668 9.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5982 -1.7240 8.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4133 -0.2972 9.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 21 22 1 0 0 0 0 8 12 1 0 0 0 0 22 24 1 0 0 0 0 12 13 1 0 0 0 0 24 25 2 3 0 0 0 13 14 1 0 0 0 0 25 26 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 8 9 1 1 0 0 0 18 5 1 0 0 0 0 5 4 1 0 0 0 0 8 10 1 0 0 0 0 18 19 1 0 0 0 0 10 11 1 0 0 0 0 4 2 1 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 19 20 2 0 0 0 0 15 16 1 1 0 0 0 5 6 1 0 0 0 0 25 27 1 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 5 33 1 6 0 0 0 12 38 1 6 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 18 48 1 1 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 24 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 9 34 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 M END > <DATABASE_ID> NP0042826 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@@]1(O[H])C(=O)[C@@]([H])(C([H])([H])C(=O)C([H])([H])[H])[C@]([H])(C(\[H])=C(/[H])OC(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C2([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C21H30O6/c1-13(2)9-18(24)27-8-6-17-16(10-14(3)23)19(25)21(26,12-22)15-5-7-20(17,4)11-15/h6,8-9,15-17,22,26H,5,7,10-12H2,1-4H3/b8-6+/t15-,16+,17+,20+,21+/m1/s1 > <INCHI_KEY> VSXXXICJCOSCLJ-UFTNWYTQSA-N > <FORMULA> C21H30O6 > <MOLECULAR_WEIGHT> 378.465 > <EXACT_MASS> 378.204238686 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 57 > <JCHEM_AVERAGE_POLARIZABILITY> 41.31524224612562 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (E)-2-[(1S,2S,3S,5R,6R)-5-hydroxy-5-(hydroxymethyl)-1-methyl-4-oxo-3-(2-oxopropyl)bicyclo[4.2.1]nonan-2-yl]ethenyl 3-methylbut-2-enoate > <ALOGPS_LOGP> 1.51 > <JCHEM_LOGP> 2.3004409759999986 > <ALOGPS_LOGS> -3.77 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.84983247999483 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.101911026795252 > <JCHEM_PKA_STRONGEST_BASIC> -3.14499259239326 > <JCHEM_POLAR_SURFACE_AREA> 100.9 > <JCHEM_REFRACTIVITY> 101.60879999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 6.45e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (E)-2-[(1S,2S,3S,5R,6R)-5-hydroxy-5-(hydroxymethyl)-1-methyl-4-oxo-3-(2-oxopropyl)bicyclo[4.2.1]nonan-2-yl]ethenyl 3-methylbut-2-enoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0042826 (vibsatin B)RDKit 3D 57 58 0 0 0 0 0 0 0 0999 V2000 2.3461 4.4105 0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1701 3.0411 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0034 2.5724 -0.4652 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9215 2.2776 0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7726 0.9382 -0.0256 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7157 1.2179 -1.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1743 2.2385 -1.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3248 0.1532 -2.4572 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6175 -0.2367 -1.9726 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5417 0.7627 -3.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5589 1.7716 -3.8066 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4396 -1.1117 -2.5116 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0017 -0.8697 -2.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7559 -0.4721 -1.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9417 -1.0409 -0.4883 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8479 -2.0470 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2351 -1.7940 -1.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4580 0.1215 0.4669 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1190 -0.3994 1.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7553 -0.0182 2.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4087 -0.5321 4.2193 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7394 0.2652 5.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2629 1.3666 5.2448 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3148 -0.4552 6.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6762 -0.1643 7.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6356 0.9179 8.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1126 -0.9594 8.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5069 5.0478 0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2732 4.8586 0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4005 4.3282 2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0531 2.9209 0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0011 2.1083 1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6899 0.3678 0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 0.5219 -2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6378 1.2069 -4.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9083 -0.0030 -4.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1785 2.5323 -3.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9237 -1.8304 -3.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 -1.8076 -3.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1093 -0.1241 -3.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8652 0.6156 -1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7783 -0.8662 -1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6796 -1.5349 0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2930 -2.6192 1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2803 -2.7781 -0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0414 -2.8419 -1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1388 -1.8198 -0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 0.8165 0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6919 -1.1219 1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5797 0.6852 2.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3692 -1.2791 6.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0872 1.7646 8.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3231 0.5383 8.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2625 1.2828 7.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9173 -1.4668 9.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5982 -1.7240 8.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4133 -0.2972 9.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 21 22 1 0 8 12 1 0 22 24 1 0 12 13 1 0 24 25 2 3 13 14 1 0 25 26 1 0 14 15 1 0 15 17 1 0 12 17 1 0 15 18 1 0 8 9 1 1 18 5 1 0 5 4 1 0 8 10 1 0 18 19 1 0 10 11 1 0 4 2 1 0 2 3 2 0 2 1 1 0 19 20 2 0 15 16 1 1 5 6 1 0 25 27 1 0 20 21 1 0 22 23 2 0 6 8 1 0 6 7 2 0 5 33 1 6 12 38 1 6 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 18 48 1 1 19 49 1 0 20 50 1 0 24 51 1 0 26 52 1 0 26 53 1 0 26 54 1 0 17 46 1 0 17 47 1 0 9 34 1 0 4 31 1 0 4 32 1 0 10 35 1 0 10 36 1 0 11 37 1 0 1 28 1 0 1 29 1 0 1 30 1 0 16 43 1 0 16 44 1 0 16 45 1 0 27 55 1 0 27 56 1 0 27 57 1 0 M END PDB for NP0042826 (vibsatin B)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 2.346 4.410 0.913 0.00 0.00 C+0 HETATM 2 C UNK 0 2.170 3.041 0.311 0.00 0.00 C+0 HETATM 3 O UNK 0 3.003 2.572 -0.465 0.00 0.00 O+0 HETATM 4 C UNK 0 0.922 2.278 0.728 0.00 0.00 C+0 HETATM 5 C UNK 0 0.773 0.938 -0.026 0.00 0.00 C+0 HETATM 6 C UNK 0 0.716 1.218 -1.523 0.00 0.00 C+0 HETATM 7 O UNK 0 0.174 2.239 -1.960 0.00 0.00 O+0 HETATM 8 C UNK 0 1.325 0.153 -2.457 0.00 0.00 C+0 HETATM 9 O UNK 0 2.618 -0.237 -1.973 0.00 0.00 O+0 HETATM 10 C UNK 0 1.542 0.763 -3.860 0.00 0.00 C+0 HETATM 11 O UNK 0 2.559 1.772 -3.807 0.00 0.00 O+0 HETATM 12 C UNK 0 0.440 -1.112 -2.512 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.002 -0.870 -2.956 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.756 -0.472 -1.690 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.942 -1.041 -0.488 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.848 -2.047 0.257 0.00 0.00 C+0 HETATM 17 C UNK 0 0.235 -1.794 -1.151 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.458 0.122 0.467 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.119 -0.399 1.856 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.755 -0.018 2.970 0.00 0.00 C+0 HETATM 21 O UNK 0 -0.409 -0.532 4.219 0.00 0.00 O+0 HETATM 22 C UNK 0 -0.739 0.265 5.284 0.00 0.00 C+0 HETATM 23 O UNK 0 -1.263 1.367 5.245 0.00 0.00 O+0 HETATM 24 C UNK 0 -0.315 -0.455 6.513 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.676 -0.164 7.778 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.636 0.918 8.193 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.113 -0.959 8.928 0.00 0.00 C+0 HETATM 28 H UNK 0 1.507 5.048 0.623 0.00 0.00 H+0 HETATM 29 H UNK 0 3.273 4.859 0.545 0.00 0.00 H+0 HETATM 30 H UNK 0 2.401 4.328 2.001 0.00 0.00 H+0 HETATM 31 H UNK 0 0.053 2.921 0.544 0.00 0.00 H+0 HETATM 32 H UNK 0 1.001 2.108 1.807 0.00 0.00 H+0 HETATM 33 H UNK 0 1.690 0.368 0.169 0.00 0.00 H+0 HETATM 34 H UNK 0 3.212 0.522 -2.163 0.00 0.00 H+0 HETATM 35 H UNK 0 0.638 1.207 -4.287 0.00 0.00 H+0 HETATM 36 H UNK 0 1.908 -0.003 -4.551 0.00 0.00 H+0 HETATM 37 H UNK 0 2.179 2.532 -3.324 0.00 0.00 H+0 HETATM 38 H UNK 0 0.924 -1.830 -3.186 0.00 0.00 H+0 HETATM 39 H UNK 0 -1.423 -1.808 -3.341 0.00 0.00 H+0 HETATM 40 H UNK 0 -1.109 -0.124 -3.748 0.00 0.00 H+0 HETATM 41 H UNK 0 -1.865 0.616 -1.635 0.00 0.00 H+0 HETATM 42 H UNK 0 -2.778 -0.866 -1.732 0.00 0.00 H+0 HETATM 43 H UNK 0 -2.680 -1.535 0.753 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.293 -2.619 1.008 0.00 0.00 H+0 HETATM 45 H UNK 0 -2.280 -2.778 -0.437 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.041 -2.842 -1.331 0.00 0.00 H+0 HETATM 47 H UNK 0 1.139 -1.820 -0.535 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.305 0.817 0.567 0.00 0.00 H+0 HETATM 49 H UNK 0 0.692 -1.122 1.936 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.580 0.685 2.987 0.00 0.00 H+0 HETATM 51 H UNK 0 0.369 -1.279 6.327 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.087 1.765 8.618 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.323 0.538 8.957 0.00 0.00 H+0 HETATM 54 H UNK 0 -2.263 1.283 7.378 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.917 -1.467 9.470 0.00 0.00 H+0 HETATM 56 H UNK 0 0.598 -1.724 8.597 0.00 0.00 H+0 HETATM 57 H UNK 0 0.413 -0.297 9.623 0.00 0.00 H+0 CONECT 1 2 28 29 30 CONECT 2 4 3 1 CONECT 3 2 CONECT 4 5 2 31 32 CONECT 5 18 4 6 33 CONECT 6 5 8 7 CONECT 7 6 CONECT 8 12 9 10 6 CONECT 9 8 34 CONECT 10 8 11 35 36 CONECT 11 10 37 CONECT 12 8 13 17 38 CONECT 13 12 14 39 40 CONECT 14 13 15 41 42 CONECT 15 14 17 18 16 CONECT 16 15 43 44 45 CONECT 17 15 12 46 47 CONECT 18 15 5 19 48 CONECT 19 18 20 49 CONECT 20 19 21 50 CONECT 21 22 20 CONECT 22 21 24 23 CONECT 23 22 CONECT 24 22 25 51 CONECT 25 24 26 27 CONECT 26 25 52 53 54 CONECT 27 25 55 56 57 CONECT 28 1 CONECT 29 1 CONECT 30 1 CONECT 31 4 CONECT 32 4 CONECT 33 5 CONECT 34 9 CONECT 35 10 CONECT 36 10 CONECT 37 11 CONECT 38 12 CONECT 39 13 CONECT 40 13 CONECT 41 14 CONECT 42 14 CONECT 43 16 CONECT 44 16 CONECT 45 16 CONECT 46 17 CONECT 47 17 CONECT 48 18 CONECT 49 19 CONECT 50 20 CONECT 51 24 CONECT 52 26 CONECT 53 26 CONECT 54 26 CONECT 55 27 CONECT 56 27 CONECT 57 27 MASTER 0 0 0 0 0 0 0 0 57 0 116 0 END SMILES for NP0042826 (vibsatin B)[H]OC([H])([H])[C@@]1(O[H])C(=O)[C@@]([H])(C([H])([H])C(=O)C([H])([H])[H])[C@]([H])(C(\[H])=C(/[H])OC(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C2([H])[H] INCHI for NP0042826 (vibsatin B)InChI=1S/C21H30O6/c1-13(2)9-18(24)27-8-6-17-16(10-14(3)23)19(25)21(26,12-22)15-5-7-20(17,4)11-15/h6,8-9,15-17,22,26H,5,7,10-12H2,1-4H3/b8-6+/t15-,16+,17+,20+,21+/m1/s1 3D Structure for NP0042826 (vibsatin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C21H30O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 378.4650 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 378.20424 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (E)-2-[(1S,2S,3S,5R,6R)-5-hydroxy-5-(hydroxymethyl)-1-methyl-4-oxo-3-(2-oxopropyl)bicyclo[4.2.1]nonan-2-yl]ethenyl 3-methylbut-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (E)-2-[(1S,2S,3S,5R,6R)-5-hydroxy-5-(hydroxymethyl)-1-methyl-4-oxo-3-(2-oxopropyl)bicyclo[4.2.1]nonan-2-yl]ethenyl 3-methylbut-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC([H])([H])[C@@]1(O[H])C(=O)[C@@]([H])(C([H])([H])C(=O)C([H])([H])[H])[C@]([H])(C(\[H])=C(/[H])OC(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C2([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C21H30O6/c1-13(2)9-18(24)27-8-6-17-16(10-14(3)23)19(25)21(26,12-22)15-5-7-20(17,4)11-15/h6,8-9,15-17,22,26H,5,7,10-12H2,1-4H3/b8-6+/t15-,16+,17+,20+,21+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VSXXXICJCOSCLJ-UFTNWYTQSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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