Showing NP-Card for 2-O-lactoylborapetoside B (NP0036488)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 19:38:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:08:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0036488 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 2-O-lactoylborapetoside B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 2-O-lactoylborapetoside B is found in Tinospora crispa. It was first documented in 2012 (Lam, S. -H., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0036488 (2-O-lactoylborapetoside B)Mrv1652306202121383D 84 88 0 0 0 0 999 V2000 2.7032 3.8116 -3.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3443 2.5899 -3.3236 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0174 2.4708 -3.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1537 3.2911 -3.3370 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7483 1.1990 -2.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3069 0.0740 -2.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0965 -1.3002 -2.2797 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5280 -2.0845 -3.3445 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6852 -3.4307 -3.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2207 -4.0052 -2.2933 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0379 -4.1695 -4.4094 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5128 -3.6350 -5.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 -5.5660 -4.3678 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1758 -1.3499 -1.0469 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0777 -0.0372 -0.2296 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2558 0.1706 0.8156 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6680 0.1023 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1966 -0.9422 1.9080 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4990 -0.4289 3.3305 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9746 -1.5376 4.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3201 -1.9252 4.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2565 -2.9933 5.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9647 -3.2952 5.6316 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1940 -2.4112 4.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4470 0.6530 3.3209 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1722 1.7404 2.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7953 2.7865 2.6785 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 1.5263 1.5395 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9572 2.6882 0.5496 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2720 2.5173 -0.3458 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4396 2.4907 0.5056 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1614 3.7335 0.5055 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3664 4.7824 1.0499 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0557 6.0400 1.0551 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0977 7.1377 1.5378 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6540 8.4382 1.3759 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3004 5.9558 1.9551 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0300 7.1877 1.9528 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2051 4.8224 1.4685 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3042 4.6778 2.3811 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4194 3.5171 1.3686 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2739 2.5024 0.8189 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2329 1.1892 -1.1830 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6418 0.9923 -1.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2097 3.8893 -4.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4505 4.6681 -3.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7850 3.8056 -4.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9637 0.1225 -3.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0858 -1.7039 -2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0478 -4.0649 -4.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 -3.7146 -5.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2374 -2.5851 -5.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0846 -4.2187 -6.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4751 -5.7967 -3.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4885 -2.1791 -0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8363 -1.6326 -1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8218 -0.1560 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4618 0.2604 0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8186 0.8511 -0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 -0.8836 -0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8872 -1.7542 1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 -1.4164 1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5749 -0.0319 3.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2232 -1.4720 4.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9992 -3.6149 5.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1275 -2.5305 5.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1325 1.5082 2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8693 3.6222 1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8659 2.7899 -0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3404 3.3846 -1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4490 3.9613 -0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3603 6.2941 0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8355 6.9942 2.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1608 7.0968 0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5857 8.3913 1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0050 5.7603 2.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8869 6.9748 2.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6550 5.0798 0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7517 3.8490 2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1391 3.1738 2.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6957 1.7287 0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3978 0.7510 -1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6589 0.1821 -2.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9728 1.9006 -2.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 7 6 1 0 0 0 0 16 18 1 0 0 0 0 28 26 1 0 0 0 0 26 25 1 0 0 0 0 25 19 1 0 0 0 0 19 18 1 0 0 0 0 32 33 1 0 0 0 0 26 27 2 0 0 0 0 33 34 1 0 0 0 0 7 8 1 0 0 0 0 34 37 1 0 0 0 0 43 44 1 6 0 0 0 30 31 1 0 0 0 0 37 39 1 0 0 0 0 19 20 1 0 0 0 0 7 14 1 0 0 0 0 16 17 1 6 0 0 0 20 24 2 0 0 0 0 6 5 2 0 0 0 0 5 43 1 0 0 0 0 15 14 1 0 0 0 0 15 43 1 0 0 0 0 24 23 1 0 0 0 0 23 22 1 0 0 0 0 22 21 2 0 0 0 0 21 20 1 0 0 0 0 39 41 1 0 0 0 0 5 3 1 0 0 0 0 41 32 1 0 0 0 0 3 2 1 0 0 0 0 3 4 2 0 0 0 0 37 38 1 0 0 0 0 2 1 1 0 0 0 0 15 16 1 0 0 0 0 28 67 1 1 0 0 0 43 30 1 0 0 0 0 8 9 1 0 0 0 0 30 29 1 0 0 0 0 9 10 2 0 0 0 0 29 28 1 0 0 0 0 9 11 1 0 0 0 0 16 28 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 39 40 1 0 0 0 0 41 42 1 0 0 0 0 32 31 1 0 0 0 0 32 71 1 6 0 0 0 37 76 1 1 0 0 0 38 77 1 0 0 0 0 42 81 1 0 0 0 0 41 80 1 1 0 0 0 34 72 1 6 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 40 79 1 0 0 0 0 39 78 1 6 0 0 0 36 75 1 0 0 0 0 7 49 1 1 0 0 0 6 48 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 57 1 1 0 0 0 30 70 1 6 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 19 63 1 1 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 44 82 1 0 0 0 0 44 83 1 0 0 0 0 44 84 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 24 66 1 0 0 0 0 22 65 1 0 0 0 0 21 64 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 11 50 1 6 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 13 54 1 0 0 0 0 M END 3D MOL for NP0036488 (2-O-lactoylborapetoside B)RDKit 3D 84 88 0 0 0 0 0 0 0 0999 V2000 2.7032 3.8116 -3.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3443 2.5899 -3.3236 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0174 2.4708 -3.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1537 3.2911 -3.3370 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7483 1.1990 -2.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3069 0.0740 -2.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0965 -1.3002 -2.2797 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5280 -2.0845 -3.3445 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6852 -3.4307 -3.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2207 -4.0052 -2.2933 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0379 -4.1695 -4.4094 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5128 -3.6350 -5.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 -5.5660 -4.3678 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1758 -1.3499 -1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0777 -0.0372 -0.2296 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2558 0.1706 0.8156 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6680 0.1023 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1966 -0.9422 1.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4990 -0.4289 3.3305 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9746 -1.5376 4.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3201 -1.9252 4.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2565 -2.9933 5.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9647 -3.2952 5.6316 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1940 -2.4112 4.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4470 0.6530 3.3209 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1722 1.7404 2.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7953 2.7865 2.6785 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 1.5263 1.5395 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9572 2.6882 0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2720 2.5173 -0.3458 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4396 2.4907 0.5056 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1614 3.7335 0.5055 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3664 4.7824 1.0499 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0557 6.0400 1.0551 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0977 7.1377 1.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6540 8.4382 1.3759 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3004 5.9558 1.9551 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0300 7.1877 1.9528 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2051 4.8224 1.4685 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3042 4.6778 2.3811 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4194 3.5171 1.3686 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2739 2.5024 0.8189 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2329 1.1892 -1.1830 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6418 0.9923 -1.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2097 3.8893 -4.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4505 4.6681 -3.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7850 3.8056 -4.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9637 0.1225 -3.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0858 -1.7039 -2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0478 -4.0649 -4.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 -3.7146 -5.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2374 -2.5851 -5.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0846 -4.2187 -6.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4751 -5.7967 -3.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4885 -2.1791 -0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8363 -1.6326 -1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8218 -0.1560 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4618 0.2604 0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8186 0.8511 -0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 -0.8836 -0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8872 -1.7542 1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 -1.4164 1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5749 -0.0319 3.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2232 -1.4720 4.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9992 -3.6149 5.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1275 -2.5305 5.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1325 1.5082 2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8693 3.6222 1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8659 2.7899 -0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3404 3.3846 -1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4490 3.9613 -0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3603 6.2941 0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8355 6.9942 2.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1608 7.0968 0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5857 8.3913 1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0050 5.7603 2.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8869 6.9748 2.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6550 5.0798 0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7517 3.8490 2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1391 3.1738 2.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6957 1.7287 0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3978 0.7510 -1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6589 0.1821 -2.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9728 1.9006 -2.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 34 35 1 0 35 36 1 0 7 6 1 0 16 18 1 0 28 26 1 0 26 25 1 0 25 19 1 0 19 18 1 0 32 33 1 0 26 27 2 0 33 34 1 0 7 8 1 0 34 37 1 0 43 44 1 6 30 31 1 0 37 39 1 0 19 20 1 0 7 14 1 0 16 17 1 6 20 24 2 0 6 5 2 0 5 43 1 0 15 14 1 0 15 43 1 0 24 23 1 0 23 22 1 0 22 21 2 0 21 20 1 0 39 41 1 0 5 3 1 0 41 32 1 0 3 2 1 0 3 4 2 0 37 38 1 0 2 1 1 0 15 16 1 0 28 67 1 1 43 30 1 0 8 9 1 0 30 29 1 0 9 10 2 0 29 28 1 0 9 11 1 0 16 28 1 0 11 12 1 0 11 13 1 0 39 40 1 0 41 42 1 0 32 31 1 0 32 71 1 6 37 76 1 1 38 77 1 0 42 81 1 0 41 80 1 1 34 72 1 6 35 73 1 0 35 74 1 0 40 79 1 0 39 78 1 6 36 75 1 0 7 49 1 1 6 48 1 0 14 55 1 0 14 56 1 0 15 57 1 1 30 70 1 6 29 68 1 0 29 69 1 0 19 63 1 1 18 61 1 0 18 62 1 0 44 82 1 0 44 83 1 0 44 84 1 0 17 58 1 0 17 59 1 0 17 60 1 0 24 66 1 0 22 65 1 0 21 64 1 0 1 45 1 0 1 46 1 0 1 47 1 0 11 50 1 6 12 51 1 0 12 52 1 0 12 53 1 0 13 54 1 0 M END 3D SDF for NP0036488 (2-O-lactoylborapetoside B)Mrv1652306202121383D 84 88 0 0 0 0 999 V2000 2.7032 3.8116 -3.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3443 2.5899 -3.3236 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0174 2.4708 -3.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1537 3.2911 -3.3370 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7483 1.1990 -2.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3069 0.0740 -2.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0965 -1.3002 -2.2797 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5280 -2.0845 -3.3445 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6852 -3.4307 -3.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2207 -4.0052 -2.2933 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0379 -4.1695 -4.4094 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5128 -3.6350 -5.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 -5.5660 -4.3678 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1758 -1.3499 -1.0469 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0777 -0.0372 -0.2296 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2558 0.1706 0.8156 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6680 0.1023 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1966 -0.9422 1.9080 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4990 -0.4289 3.3305 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9746 -1.5376 4.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3201 -1.9252 4.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2565 -2.9933 5.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9647 -3.2952 5.6316 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1940 -2.4112 4.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4470 0.6530 3.3209 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1722 1.7404 2.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7953 2.7865 2.6785 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 1.5263 1.5395 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9572 2.6882 0.5496 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2720 2.5173 -0.3458 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4396 2.4907 0.5056 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1614 3.7335 0.5055 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3664 4.7824 1.0499 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0557 6.0400 1.0551 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0977 7.1377 1.5378 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6540 8.4382 1.3759 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3004 5.9558 1.9551 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0300 7.1877 1.9528 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2051 4.8224 1.4685 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3042 4.6778 2.3811 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4194 3.5171 1.3686 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2739 2.5024 0.8189 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2329 1.1892 -1.1830 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6418 0.9923 -1.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2097 3.8893 -4.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4505 4.6681 -3.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7850 3.8056 -4.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9637 0.1225 -3.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0858 -1.7039 -2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0478 -4.0649 -4.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 -3.7146 -5.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2374 -2.5851 -5.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0846 -4.2187 -6.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4751 -5.7967 -3.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4885 -2.1791 -0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8363 -1.6326 -1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8218 -0.1560 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4618 0.2604 0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8186 0.8511 -0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 -0.8836 -0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8872 -1.7542 1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 -1.4164 1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5749 -0.0319 3.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2232 -1.4720 4.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9992 -3.6149 5.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1275 -2.5305 5.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1325 1.5082 2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8693 3.6222 1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8659 2.7899 -0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3404 3.3846 -1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4490 3.9613 -0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3603 6.2941 0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8355 6.9942 2.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1608 7.0968 0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5857 8.3913 1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0050 5.7603 2.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8869 6.9748 2.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6550 5.0798 0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7517 3.8490 2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1391 3.1738 2.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6957 1.7287 0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3978 0.7510 -1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6589 0.1821 -2.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9728 1.9006 -2.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 7 6 1 0 0 0 0 16 18 1 0 0 0 0 28 26 1 0 0 0 0 26 25 1 0 0 0 0 25 19 1 0 0 0 0 19 18 1 0 0 0 0 32 33 1 0 0 0 0 26 27 2 0 0 0 0 33 34 1 0 0 0 0 7 8 1 0 0 0 0 34 37 1 0 0 0 0 43 44 1 6 0 0 0 30 31 1 0 0 0 0 37 39 1 0 0 0 0 19 20 1 0 0 0 0 7 14 1 0 0 0 0 16 17 1 6 0 0 0 20 24 2 0 0 0 0 6 5 2 0 0 0 0 5 43 1 0 0 0 0 15 14 1 0 0 0 0 15 43 1 0 0 0 0 24 23 1 0 0 0 0 23 22 1 0 0 0 0 22 21 2 0 0 0 0 21 20 1 0 0 0 0 39 41 1 0 0 0 0 5 3 1 0 0 0 0 41 32 1 0 0 0 0 3 2 1 0 0 0 0 3 4 2 0 0 0 0 37 38 1 0 0 0 0 2 1 1 0 0 0 0 15 16 1 0 0 0 0 28 67 1 1 0 0 0 43 30 1 0 0 0 0 8 9 1 0 0 0 0 30 29 1 0 0 0 0 9 10 2 0 0 0 0 29 28 1 0 0 0 0 9 11 1 0 0 0 0 16 28 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 39 40 1 0 0 0 0 41 42 1 0 0 0 0 32 31 1 0 0 0 0 32 71 1 6 0 0 0 37 76 1 1 0 0 0 38 77 1 0 0 0 0 42 81 1 0 0 0 0 41 80 1 1 0 0 0 34 72 1 6 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 40 79 1 0 0 0 0 39 78 1 6 0 0 0 36 75 1 0 0 0 0 7 49 1 1 0 0 0 6 48 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 57 1 1 0 0 0 30 70 1 6 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 19 63 1 1 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 44 82 1 0 0 0 0 44 83 1 0 0 0 0 44 84 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 24 66 1 0 0 0 0 22 65 1 0 0 0 0 21 64 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 11 50 1 6 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 13 54 1 0 0 0 0 M END > <DATABASE_ID> NP0036488 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])[C@]3([H])C(=O)O[C@]([H])(C4=C([H])OC([H])=C4[H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]([H])(OC(=O)[C@]([H])(O[H])C([H])([H])[H])C([H])=C(C(=O)OC([H])([H])[H])[C@]23C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C30H40O14/c1-13(32)25(36)41-15-7-17(26(37)39-4)30(3)20(8-15)29(2)10-18(14-5-6-40-12-14)42-27(38)16(29)9-21(30)44-28-24(35)23(34)22(33)19(11-31)43-28/h5-7,12-13,15-16,18-24,28,31-35H,8-11H2,1-4H3/t13-,15+,16-,18+,19-,20+,21+,22-,23+,24-,28+,29-,30+/m1/s1 > <INCHI_KEY> PFRGIFCOIDPRFH-MTXHGJQFSA-N > <FORMULA> C30H40O14 > <MOLECULAR_WEIGHT> 624.636 > <EXACT_MASS> 624.241805968 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 84 > <JCHEM_AVERAGE_POLARIZABILITY> 63.149972991715174 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> methyl (2S,4aS,6S,6aR,9R,10aS,10bS)-2-(furan-3-yl)-9-{[(2R)-2-hydroxypropanoyl]oxy}-6a,10b-dimethyl-4-oxo-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,4H,4aH,5H,6H,6aH,9H,10H,10aH,10bH-naphtho[2,1-c]pyran-7-carboxylate > <ALOGPS_LOGP> 0.31 > <JCHEM_LOGP> -0.21389022933333457 > <ALOGPS_LOGS> -2.97 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.851400266278517 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.144730415014863 > <JCHEM_PKA_STRONGEST_BASIC> -2.861384805640139 > <JCHEM_POLAR_SURFACE_AREA> 211.64999999999998 > <JCHEM_REFRACTIVITY> 146.35220000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.77e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> methyl (2S,4aS,6S,6aR,9R,10aS,10bS)-2-(furan-3-yl)-9-{[(2R)-2-hydroxypropanoyl]oxy}-6a,10b-dimethyl-4-oxo-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,4aH,5H,6H,9H,10H,10aH-naphtho[2,1-c]pyran-7-carboxylate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0036488 (2-O-lactoylborapetoside B)RDKit 3D 84 88 0 0 0 0 0 0 0 0999 V2000 2.7032 3.8116 -3.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3443 2.5899 -3.3236 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0174 2.4708 -3.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1537 3.2911 -3.3370 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7483 1.1990 -2.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3069 0.0740 -2.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0965 -1.3002 -2.2797 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5280 -2.0845 -3.3445 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6852 -3.4307 -3.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2207 -4.0052 -2.2933 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0379 -4.1695 -4.4094 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5128 -3.6350 -5.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 -5.5660 -4.3678 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1758 -1.3499 -1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0777 -0.0372 -0.2296 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2558 0.1706 0.8156 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6680 0.1023 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1966 -0.9422 1.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4990 -0.4289 3.3305 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9746 -1.5376 4.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3201 -1.9252 4.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2565 -2.9933 5.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9647 -3.2952 5.6316 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1940 -2.4112 4.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4470 0.6530 3.3209 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1722 1.7404 2.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7953 2.7865 2.6785 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 1.5263 1.5395 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9572 2.6882 0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2720 2.5173 -0.3458 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4396 2.4907 0.5056 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1614 3.7335 0.5055 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3664 4.7824 1.0499 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0557 6.0400 1.0551 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0977 7.1377 1.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6540 8.4382 1.3759 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3004 5.9558 1.9551 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0300 7.1877 1.9528 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2051 4.8224 1.4685 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3042 4.6778 2.3811 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4194 3.5171 1.3686 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2739 2.5024 0.8189 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2329 1.1892 -1.1830 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6418 0.9923 -1.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2097 3.8893 -4.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4505 4.6681 -3.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7850 3.8056 -4.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9637 0.1225 -3.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0858 -1.7039 -2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0478 -4.0649 -4.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 -3.7146 -5.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2374 -2.5851 -5.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0846 -4.2187 -6.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4751 -5.7967 -3.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4885 -2.1791 -0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8363 -1.6326 -1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8218 -0.1560 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4618 0.2604 0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8186 0.8511 -0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 -0.8836 -0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8872 -1.7542 1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 -1.4164 1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5749 -0.0319 3.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2232 -1.4720 4.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9992 -3.6149 5.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1275 -2.5305 5.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1325 1.5082 2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8693 3.6222 1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8659 2.7899 -0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3404 3.3846 -1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4490 3.9613 -0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3603 6.2941 0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8355 6.9942 2.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1608 7.0968 0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5857 8.3913 1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0050 5.7603 2.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8869 6.9748 2.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6550 5.0798 0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7517 3.8490 2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1391 3.1738 2.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6957 1.7287 0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3978 0.7510 -1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6589 0.1821 -2.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9728 1.9006 -2.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 34 35 1 0 35 36 1 0 7 6 1 0 16 18 1 0 28 26 1 0 26 25 1 0 25 19 1 0 19 18 1 0 32 33 1 0 26 27 2 0 33 34 1 0 7 8 1 0 34 37 1 0 43 44 1 6 30 31 1 0 37 39 1 0 19 20 1 0 7 14 1 0 16 17 1 6 20 24 2 0 6 5 2 0 5 43 1 0 15 14 1 0 15 43 1 0 24 23 1 0 23 22 1 0 22 21 2 0 21 20 1 0 39 41 1 0 5 3 1 0 41 32 1 0 3 2 1 0 3 4 2 0 37 38 1 0 2 1 1 0 15 16 1 0 28 67 1 1 43 30 1 0 8 9 1 0 30 29 1 0 9 10 2 0 29 28 1 0 9 11 1 0 16 28 1 0 11 12 1 0 11 13 1 0 39 40 1 0 41 42 1 0 32 31 1 0 32 71 1 6 37 76 1 1 38 77 1 0 42 81 1 0 41 80 1 1 34 72 1 6 35 73 1 0 35 74 1 0 40 79 1 0 39 78 1 6 36 75 1 0 7 49 1 1 6 48 1 0 14 55 1 0 14 56 1 0 15 57 1 1 30 70 1 6 29 68 1 0 29 69 1 0 19 63 1 1 18 61 1 0 18 62 1 0 44 82 1 0 44 83 1 0 44 84 1 0 17 58 1 0 17 59 1 0 17 60 1 0 24 66 1 0 22 65 1 0 21 64 1 0 1 45 1 0 1 46 1 0 1 47 1 0 11 50 1 6 12 51 1 0 12 52 1 0 12 53 1 0 13 54 1 0 M END PDB for NP0036488 (2-O-lactoylborapetoside B)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 2.703 3.812 -3.970 0.00 0.00 C+0 HETATM 2 O UNK 0 2.344 2.590 -3.324 0.00 0.00 O+0 HETATM 3 C UNK 0 1.017 2.471 -3.072 0.00 0.00 C+0 HETATM 4 O UNK 0 0.154 3.291 -3.337 0.00 0.00 O+0 HETATM 5 C UNK 0 0.748 1.199 -2.351 0.00 0.00 C+0 HETATM 6 C UNK 0 1.307 0.074 -2.841 0.00 0.00 C+0 HETATM 7 C UNK 0 1.097 -1.300 -2.280 0.00 0.00 C+0 HETATM 8 O UNK 0 0.528 -2.084 -3.345 0.00 0.00 O+0 HETATM 9 C UNK 0 0.685 -3.431 -3.235 0.00 0.00 C+0 HETATM 10 O UNK 0 1.221 -4.005 -2.293 0.00 0.00 O+0 HETATM 11 C UNK 0 0.038 -4.170 -4.409 0.00 0.00 C+0 HETATM 12 C UNK 0 0.513 -3.635 -5.750 0.00 0.00 C+0 HETATM 13 O UNK 0 0.336 -5.566 -4.368 0.00 0.00 O+0 HETATM 14 C UNK 0 0.176 -1.350 -1.047 0.00 0.00 C+0 HETATM 15 C UNK 0 0.078 -0.037 -0.230 0.00 0.00 C+0 HETATM 16 C UNK 0 1.256 0.171 0.816 0.00 0.00 C+0 HETATM 17 C UNK 0 2.668 0.102 0.176 0.00 0.00 C+0 HETATM 18 C UNK 0 1.197 -0.942 1.908 0.00 0.00 C+0 HETATM 19 C UNK 0 1.499 -0.429 3.330 0.00 0.00 C+0 HETATM 20 C UNK 0 1.975 -1.538 4.218 0.00 0.00 C+0 HETATM 21 C UNK 0 3.320 -1.925 4.486 0.00 0.00 C+0 HETATM 22 C UNK 0 3.256 -2.993 5.349 0.00 0.00 C+0 HETATM 23 O UNK 0 1.965 -3.295 5.632 0.00 0.00 O+0 HETATM 24 C UNK 0 1.194 -2.411 4.949 0.00 0.00 C+0 HETATM 25 O UNK 0 2.447 0.653 3.321 0.00 0.00 O+0 HETATM 26 C UNK 0 2.172 1.740 2.555 0.00 0.00 C+0 HETATM 27 O UNK 0 2.795 2.787 2.679 0.00 0.00 O+0 HETATM 28 C UNK 0 1.063 1.526 1.540 0.00 0.00 C+0 HETATM 29 C UNK 0 0.957 2.688 0.550 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.272 2.517 -0.346 0.00 0.00 C+0 HETATM 31 O UNK 0 -1.440 2.491 0.506 0.00 0.00 O+0 HETATM 32 C UNK 0 -2.161 3.733 0.505 0.00 0.00 C+0 HETATM 33 O UNK 0 -1.366 4.782 1.050 0.00 0.00 O+0 HETATM 34 C UNK 0 -2.056 6.040 1.055 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.098 7.138 1.538 0.00 0.00 C+0 HETATM 36 O UNK 0 -1.654 8.438 1.376 0.00 0.00 O+0 HETATM 37 C UNK 0 -3.300 5.956 1.955 0.00 0.00 C+0 HETATM 38 O UNK 0 -4.030 7.188 1.953 0.00 0.00 O+0 HETATM 39 C UNK 0 -4.205 4.822 1.468 0.00 0.00 C+0 HETATM 40 O UNK 0 -5.304 4.678 2.381 0.00 0.00 O+0 HETATM 41 C UNK 0 -3.419 3.517 1.369 0.00 0.00 C+0 HETATM 42 O UNK 0 -4.274 2.502 0.819 0.00 0.00 O+0 HETATM 43 C UNK 0 -0.233 1.189 -1.183 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.642 0.992 -1.822 0.00 0.00 C+0 HETATM 45 H UNK 0 2.210 3.889 -4.944 0.00 0.00 H+0 HETATM 46 H UNK 0 2.450 4.668 -3.337 0.00 0.00 H+0 HETATM 47 H UNK 0 3.785 3.806 -4.130 0.00 0.00 H+0 HETATM 48 H UNK 0 1.964 0.123 -3.708 0.00 0.00 H+0 HETATM 49 H UNK 0 2.086 -1.704 -2.036 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.048 -4.065 -4.314 0.00 0.00 H+0 HETATM 51 H UNK 0 1.603 -3.715 -5.836 0.00 0.00 H+0 HETATM 52 H UNK 0 0.237 -2.585 -5.889 0.00 0.00 H+0 HETATM 53 H UNK 0 0.085 -4.219 -6.572 0.00 0.00 H+0 HETATM 54 H UNK 0 0.475 -5.797 -3.428 0.00 0.00 H+0 HETATM 55 H UNK 0 0.489 -2.179 -0.402 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.836 -1.633 -1.368 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.822 -0.156 0.396 0.00 0.00 H+0 HETATM 58 H UNK 0 3.462 0.260 0.914 0.00 0.00 H+0 HETATM 59 H UNK 0 2.819 0.851 -0.603 0.00 0.00 H+0 HETATM 60 H UNK 0 2.870 -0.884 -0.248 0.00 0.00 H+0 HETATM 61 H UNK 0 1.887 -1.754 1.642 0.00 0.00 H+0 HETATM 62 H UNK 0 0.206 -1.416 1.936 0.00 0.00 H+0 HETATM 63 H UNK 0 0.575 -0.032 3.774 0.00 0.00 H+0 HETATM 64 H UNK 0 4.223 -1.472 4.099 0.00 0.00 H+0 HETATM 65 H UNK 0 3.999 -3.615 5.829 0.00 0.00 H+0 HETATM 66 H UNK 0 0.128 -2.531 5.083 0.00 0.00 H+0 HETATM 67 H UNK 0 0.133 1.508 2.125 0.00 0.00 H+0 HETATM 68 H UNK 0 0.869 3.622 1.117 0.00 0.00 H+0 HETATM 69 H UNK 0 1.866 2.790 -0.053 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.340 3.385 -1.009 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.449 3.961 -0.530 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.360 6.294 0.030 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.836 6.994 2.592 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.161 7.097 0.972 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.586 8.391 1.681 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.005 5.760 2.994 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.887 6.975 2.380 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.655 5.080 0.501 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.752 3.849 2.114 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.139 3.174 2.372 0.00 0.00 H+0 HETATM 81 H UNK 0 -3.696 1.729 0.672 0.00 0.00 H+0 HETATM 82 H UNK 0 -2.398 0.751 -1.067 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.659 0.182 -2.559 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.973 1.901 -2.339 0.00 0.00 H+0 CONECT 1 2 45 46 47 CONECT 2 3 1 CONECT 3 5 2 4 CONECT 4 3 CONECT 5 6 43 3 CONECT 6 7 5 48 CONECT 7 6 8 14 49 CONECT 8 7 9 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 13 50 CONECT 12 11 51 52 53 CONECT 13 11 54 CONECT 14 7 15 55 56 CONECT 15 14 43 16 57 CONECT 16 18 17 15 28 CONECT 17 16 58 59 60 CONECT 18 16 19 61 62 CONECT 19 25 18 20 63 CONECT 20 19 24 21 CONECT 21 22 20 64 CONECT 22 23 21 65 CONECT 23 24 22 CONECT 24 20 23 66 CONECT 25 26 19 CONECT 26 28 25 27 CONECT 27 26 CONECT 28 26 67 29 16 CONECT 29 30 28 68 69 CONECT 30 31 43 29 70 CONECT 31 30 32 CONECT 32 33 41 31 71 CONECT 33 32 34 CONECT 34 35 33 37 72 CONECT 35 34 36 73 74 CONECT 36 35 75 CONECT 37 34 39 38 76 CONECT 38 37 77 CONECT 39 37 41 40 78 CONECT 40 39 79 CONECT 41 39 32 42 80 CONECT 42 41 81 CONECT 43 44 5 15 30 CONECT 44 43 82 83 84 CONECT 45 1 CONECT 46 1 CONECT 47 1 CONECT 48 6 CONECT 49 7 CONECT 50 11 CONECT 51 12 CONECT 52 12 CONECT 53 12 CONECT 54 13 CONECT 55 14 CONECT 56 14 CONECT 57 15 CONECT 58 17 CONECT 59 17 CONECT 60 17 CONECT 61 18 CONECT 62 18 CONECT 63 19 CONECT 64 21 CONECT 65 22 CONECT 66 24 CONECT 67 28 CONECT 68 29 CONECT 69 29 CONECT 70 30 CONECT 71 32 CONECT 72 34 CONECT 73 35 CONECT 74 35 CONECT 75 36 CONECT 76 37 CONECT 77 38 CONECT 78 39 CONECT 79 40 CONECT 80 41 CONECT 81 42 CONECT 82 44 CONECT 83 44 CONECT 84 44 MASTER 0 0 0 0 0 0 0 0 84 0 176 0 END SMILES for NP0036488 (2-O-lactoylborapetoside B)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])[C@]3([H])C(=O)O[C@]([H])(C4=C([H])OC([H])=C4[H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]([H])(OC(=O)[C@]([H])(O[H])C([H])([H])[H])C([H])=C(C(=O)OC([H])([H])[H])[C@]23C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0036488 (2-O-lactoylborapetoside B)InChI=1S/C30H40O14/c1-13(32)25(36)41-15-7-17(26(37)39-4)30(3)20(8-15)29(2)10-18(14-5-6-40-12-14)42-27(38)16(29)9-21(30)44-28-24(35)23(34)22(33)19(11-31)43-28/h5-7,12-13,15-16,18-24,28,31-35H,8-11H2,1-4H3/t13-,15+,16-,18+,19-,20+,21+,22-,23+,24-,28+,29-,30+/m1/s1 3D Structure for NP0036488 (2-O-lactoylborapetoside B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H40O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 624.6360 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 624.24181 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | methyl (2S,4aS,6S,6aR,9R,10aS,10bS)-2-(furan-3-yl)-9-{[(2R)-2-hydroxypropanoyl]oxy}-6a,10b-dimethyl-4-oxo-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,4H,4aH,5H,6H,6aH,9H,10H,10aH,10bH-naphtho[2,1-c]pyran-7-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | methyl (2S,4aS,6S,6aR,9R,10aS,10bS)-2-(furan-3-yl)-9-{[(2R)-2-hydroxypropanoyl]oxy}-6a,10b-dimethyl-4-oxo-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,4aH,5H,6H,9H,10H,10aH-naphtho[2,1-c]pyran-7-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])[C@]3([H])C(=O)O[C@]([H])(C4=C([H])OC([H])=C4[H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]([H])(OC(=O)[C@]([H])(O[H])C([H])([H])[H])C([H])=C(C(=O)OC([H])([H])[H])[C@]23C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H40O14/c1-13(32)25(36)41-15-7-17(26(37)39-4)30(3)20(8-15)29(2)10-18(14-5-6-40-12-14)42-27(38)16(29)9-21(30)44-28-24(35)23(34)22(33)19(11-31)43-28/h5-7,12-13,15-16,18-24,28,31-35H,8-11H2,1-4H3/t13-,15+,16-,18+,19-,20+,21+,22-,23+,24-,28+,29-,30+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | PFRGIFCOIDPRFH-MTXHGJQFSA-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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