Showing NP-Card for 3,23-disulfate ester of stachlic acid A (NP0033384)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 23:56:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:03:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0033384 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 3,23-disulfate ester of stachlic acid A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 3,23-disulfate ester of stachlic acid A is found in Melissa officinalis. It was first documented in 2007 (Mencherini, T., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0033384 (3,23-disulfate ester of stachlic acid A)Mrv1652306202101563D 92 96 0 0 0 0 999 V2000 0.9869 -0.1442 -3.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0275 0.2927 -1.9939 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4785 0.7754 -1.6500 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9465 2.0396 -2.4007 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9724 3.2402 -2.2667 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0387 3.7829 -0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1143 4.1367 -0.1152 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2998 3.9261 -0.3673 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 4.3777 -3.2126 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4199 5.5320 -3.2823 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0075 5.0861 -3.6760 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9606 6.2842 -3.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0731 4.6409 -5.1595 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3660 5.6640 -6.0448 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4695 3.9306 -2.7493 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5457 2.7634 -2.6649 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1611 1.5483 -1.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7666 1.6346 -0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 0.6102 0.1950 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0486 -0.5067 0.3548 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5142 -1.6751 1.3101 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6800 -2.5438 1.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1624 -1.0853 2.6056 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8815 -2.1275 3.4688 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4806 -1.4851 4.6112 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 -2.8662 2.6599 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5734 -3.8159 3.5219 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7994 -3.3713 4.4854 S 0 0 1 0 0 6 0 0 0 0 0 0 -5.1953 -2.0157 4.1748 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7519 -4.4647 4.4628 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0758 -3.3200 5.9204 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4099 -3.5705 1.3761 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5638 -4.8115 1.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6396 -4.0950 0.5504 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4345 -4.9853 1.3241 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0434 -4.9687 1.1199 S 0 0 2 0 0 6 0 0 0 0 0 0 -6.3418 -5.5965 -0.1458 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4994 -3.6346 1.4411 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5506 -5.9305 2.3070 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6265 -2.4833 0.5354 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1329 -2.9555 -0.8435 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5798 -1.8111 -1.7122 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5725 -0.9835 -1.0632 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8065 -1.9269 -0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5045 -1.0940 -3.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0445 -0.2540 -3.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4694 0.5646 -4.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2097 -0.0062 -1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5575 0.9625 -0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9495 2.3024 -2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0843 1.7950 -3.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1774 4.3096 0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5844 3.9816 -4.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3941 4.7799 -2.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7942 6.2860 -3.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3906 6.0303 -2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6409 7.1591 -4.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9816 6.0315 -3.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9971 6.5875 -2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5608 3.7718 -5.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0943 4.3599 -5.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3267 6.3453 -6.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4349 3.5440 -3.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6618 4.3432 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5942 2.3923 -3.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3443 2.5464 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0791 1.1603 1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0180 0.2082 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8985 -0.0415 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8499 -3.4184 1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6054 -1.9596 1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5585 -2.9291 2.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4074 -0.5629 3.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9112 -0.3250 2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1840 -2.8474 3.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0479 -0.7578 4.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7148 -2.1385 2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3606 -2.6412 5.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7717 -4.5953 2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1049 -5.2534 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1724 -5.5969 2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3101 -4.6556 -0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2378 -3.2454 0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3906 -5.4814 3.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4124 -1.7532 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3919 -3.7525 -0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9610 -3.3960 -1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4112 -1.1473 -1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2401 -2.2675 -2.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5490 -1.5364 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3045 -2.0596 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5622 -2.9416 -0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 21 23 1 0 0 0 0 16 15 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 15 1 0 0 0 0 26 27 1 0 0 0 0 21 40 1 0 0 0 0 32 33 1 1 0 0 0 21 22 1 1 0 0 0 20 19 1 0 0 0 0 43 44 1 1 0 0 0 43 2 1 0 0 0 0 5 6 1 1 0 0 0 17 18 2 0 0 0 0 2 1 1 6 0 0 0 18 19 1 0 0 0 0 32 34 1 0 0 0 0 17 2 1 0 0 0 0 11 13 1 6 0 0 0 24 26 1 0 0 0 0 6 7 2 0 0 0 0 24 23 1 0 0 0 0 28 27 1 6 0 0 0 26 32 1 0 0 0 0 28 31 1 0 0 0 0 21 20 1 0 0 0 0 28 29 2 0 0 0 0 17 16 1 0 0 0 0 28 30 2 0 0 0 0 2 3 1 0 0 0 0 34 35 1 0 0 0 0 3 4 1 0 0 0 0 36 35 1 1 0 0 0 4 5 1 0 0 0 0 36 37 2 0 0 0 0 16 5 1 0 0 0 0 36 38 2 0 0 0 0 40 41 1 0 0 0 0 36 39 1 0 0 0 0 41 42 1 0 0 0 0 6 8 1 0 0 0 0 42 43 1 0 0 0 0 11 12 1 0 0 0 0 20 43 1 0 0 0 0 13 14 1 0 0 0 0 32 40 1 0 0 0 0 24 25 1 0 0 0 0 24 75 1 1 0 0 0 26 77 1 6 0 0 0 23 73 1 0 0 0 0 23 74 1 0 0 0 0 40 85 1 6 0 0 0 41 86 1 0 0 0 0 41 87 1 0 0 0 0 42 88 1 0 0 0 0 42 89 1 0 0 0 0 20 69 1 1 0 0 0 18 66 1 0 0 0 0 19 67 1 0 0 0 0 19 68 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 4 50 1 0 0 0 0 4 51 1 0 0 0 0 16 65 1 6 0 0 0 9 53 1 0 0 0 0 9 54 1 0 0 0 0 10 55 1 0 0 0 0 10 56 1 0 0 0 0 15 63 1 0 0 0 0 15 64 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 22 70 1 0 0 0 0 22 71 1 0 0 0 0 22 72 1 0 0 0 0 44 90 1 0 0 0 0 44 91 1 0 0 0 0 44 92 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 34 82 1 0 0 0 0 34 83 1 0 0 0 0 13 60 1 0 0 0 0 13 61 1 0 0 0 0 31 78 1 0 0 0 0 39 84 1 0 0 0 0 8 52 1 0 0 0 0 12 57 1 0 0 0 0 12 58 1 0 0 0 0 12 59 1 0 0 0 0 14 62 1 0 0 0 0 25 76 1 0 0 0 0 M END 3D MOL for NP0033384 (3,23-disulfate ester of stachlic acid A)RDKit 3D 92 96 0 0 0 0 0 0 0 0999 V2000 0.9869 -0.1442 -3.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0275 0.2927 -1.9939 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4785 0.7754 -1.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9465 2.0396 -2.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9724 3.2402 -2.2667 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0387 3.7829 -0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1143 4.1367 -0.1152 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2998 3.9261 -0.3673 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 4.3777 -3.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4199 5.5320 -3.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0075 5.0861 -3.6760 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9606 6.2842 -3.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0731 4.6409 -5.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 5.6640 -6.0448 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4695 3.9306 -2.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5457 2.7634 -2.6649 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1611 1.5483 -1.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7666 1.6346 -0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 0.6102 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0486 -0.5067 0.3548 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5142 -1.6751 1.3101 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6800 -2.5438 1.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1624 -1.0853 2.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8815 -2.1275 3.4688 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4806 -1.4851 4.6112 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 -2.8662 2.6599 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5734 -3.8159 3.5219 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7994 -3.3713 4.4854 S 0 0 1 0 0 6 0 0 0 0 0 0 -5.1953 -2.0157 4.1748 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7519 -4.4647 4.4628 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0758 -3.3200 5.9204 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4099 -3.5705 1.3761 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5638 -4.8115 1.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6396 -4.0950 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4345 -4.9853 1.3241 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0434 -4.9687 1.1199 S 0 0 2 0 0 6 0 0 0 0 0 0 -6.3418 -5.5965 -0.1458 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4994 -3.6346 1.4411 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5506 -5.9305 2.3070 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6265 -2.4833 0.5354 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1329 -2.9555 -0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5798 -1.8111 -1.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5725 -0.9835 -1.0632 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8065 -1.9269 -0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5045 -1.0940 -3.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0445 -0.2540 -3.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4694 0.5646 -4.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2097 -0.0062 -1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5575 0.9625 -0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9495 2.3024 -2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0843 1.7950 -3.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1774 4.3096 0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5844 3.9816 -4.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3941 4.7799 -2.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7942 6.2860 -3.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3906 6.0303 -2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6409 7.1591 -4.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9816 6.0315 -3.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9971 6.5875 -2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5608 3.7718 -5.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0943 4.3599 -5.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3267 6.3453 -6.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4349 3.5440 -3.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6618 4.3432 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5942 2.3923 -3.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3443 2.5464 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0791 1.1603 1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0180 0.2082 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8985 -0.0415 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8499 -3.4184 1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6054 -1.9596 1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5585 -2.9291 2.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4074 -0.5629 3.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9112 -0.3250 2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1840 -2.8474 3.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0479 -0.7578 4.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7148 -2.1385 2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3606 -2.6412 5.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7717 -4.5953 2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1049 -5.2534 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1724 -5.5969 2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3101 -4.6556 -0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2378 -3.2454 0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3906 -5.4814 3.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4124 -1.7532 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3919 -3.7525 -0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9610 -3.3960 -1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4112 -1.1473 -1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2401 -2.2675 -2.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5490 -1.5364 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3045 -2.0596 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5622 -2.9416 -0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 21 23 1 0 16 15 1 0 5 9 1 0 9 10 1 0 10 11 1 0 11 15 1 0 26 27 1 0 21 40 1 0 32 33 1 1 21 22 1 1 20 19 1 0 43 44 1 1 43 2 1 0 5 6 1 1 17 18 2 0 2 1 1 6 18 19 1 0 32 34 1 0 17 2 1 0 11 13 1 6 24 26 1 0 6 7 2 0 24 23 1 0 28 27 1 6 26 32 1 0 28 31 1 0 21 20 1 0 28 29 2 0 17 16 1 0 28 30 2 0 2 3 1 0 34 35 1 0 3 4 1 0 36 35 1 1 4 5 1 0 36 37 2 0 16 5 1 0 36 38 2 0 40 41 1 0 36 39 1 0 41 42 1 0 6 8 1 0 42 43 1 0 11 12 1 0 20 43 1 0 13 14 1 0 32 40 1 0 24 25 1 0 24 75 1 1 26 77 1 6 23 73 1 0 23 74 1 0 40 85 1 6 41 86 1 0 41 87 1 0 42 88 1 0 42 89 1 0 20 69 1 1 18 66 1 0 19 67 1 0 19 68 1 0 3 48 1 0 3 49 1 0 4 50 1 0 4 51 1 0 16 65 1 6 9 53 1 0 9 54 1 0 10 55 1 0 10 56 1 0 15 63 1 0 15 64 1 0 33 79 1 0 33 80 1 0 33 81 1 0 22 70 1 0 22 71 1 0 22 72 1 0 44 90 1 0 44 91 1 0 44 92 1 0 1 45 1 0 1 46 1 0 1 47 1 0 34 82 1 0 34 83 1 0 13 60 1 0 13 61 1 0 31 78 1 0 39 84 1 0 8 52 1 0 12 57 1 0 12 58 1 0 12 59 1 0 14 62 1 0 25 76 1 0 M END 3D SDF for NP0033384 (3,23-disulfate ester of stachlic acid A)Mrv1652306202101563D 92 96 0 0 0 0 999 V2000 0.9869 -0.1442 -3.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0275 0.2927 -1.9939 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4785 0.7754 -1.6500 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9465 2.0396 -2.4007 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9724 3.2402 -2.2667 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0387 3.7829 -0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1143 4.1367 -0.1152 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2998 3.9261 -0.3673 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 4.3777 -3.2126 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4199 5.5320 -3.2823 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0075 5.0861 -3.6760 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9606 6.2842 -3.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0731 4.6409 -5.1595 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3660 5.6640 -6.0448 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4695 3.9306 -2.7493 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5457 2.7634 -2.6649 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1611 1.5483 -1.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7666 1.6346 -0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 0.6102 0.1950 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0486 -0.5067 0.3548 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5142 -1.6751 1.3101 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6800 -2.5438 1.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1624 -1.0853 2.6056 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8815 -2.1275 3.4688 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4806 -1.4851 4.6112 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 -2.8662 2.6599 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5734 -3.8159 3.5219 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7994 -3.3713 4.4854 S 0 0 1 0 0 6 0 0 0 0 0 0 -5.1953 -2.0157 4.1748 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7519 -4.4647 4.4628 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0758 -3.3200 5.9204 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4099 -3.5705 1.3761 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5638 -4.8115 1.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6396 -4.0950 0.5504 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4345 -4.9853 1.3241 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0434 -4.9687 1.1199 S 0 0 2 0 0 6 0 0 0 0 0 0 -6.3418 -5.5965 -0.1458 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4994 -3.6346 1.4411 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5506 -5.9305 2.3070 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6265 -2.4833 0.5354 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1329 -2.9555 -0.8435 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5798 -1.8111 -1.7122 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5725 -0.9835 -1.0632 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8065 -1.9269 -0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5045 -1.0940 -3.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0445 -0.2540 -3.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4694 0.5646 -4.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2097 -0.0062 -1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5575 0.9625 -0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9495 2.3024 -2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0843 1.7950 -3.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1774 4.3096 0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5844 3.9816 -4.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3941 4.7799 -2.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7942 6.2860 -3.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3906 6.0303 -2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6409 7.1591 -4.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9816 6.0315 -3.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9971 6.5875 -2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5608 3.7718 -5.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0943 4.3599 -5.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3267 6.3453 -6.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4349 3.5440 -3.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6618 4.3432 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5942 2.3923 -3.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3443 2.5464 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0791 1.1603 1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0180 0.2082 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8985 -0.0415 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8499 -3.4184 1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6054 -1.9596 1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5585 -2.9291 2.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4074 -0.5629 3.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9112 -0.3250 2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1840 -2.8474 3.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0479 -0.7578 4.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7148 -2.1385 2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3606 -2.6412 5.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7717 -4.5953 2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1049 -5.2534 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1724 -5.5969 2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3101 -4.6556 -0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2378 -3.2454 0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3906 -5.4814 3.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4124 -1.7532 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3919 -3.7525 -0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9610 -3.3960 -1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4112 -1.1473 -1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2401 -2.2675 -2.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5490 -1.5364 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3045 -2.0596 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5622 -2.9416 -0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 21 23 1 0 0 0 0 16 15 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 15 1 0 0 0 0 26 27 1 0 0 0 0 21 40 1 0 0 0 0 32 33 1 1 0 0 0 21 22 1 1 0 0 0 20 19 1 0 0 0 0 43 44 1 1 0 0 0 43 2 1 0 0 0 0 5 6 1 1 0 0 0 17 18 2 0 0 0 0 2 1 1 6 0 0 0 18 19 1 0 0 0 0 32 34 1 0 0 0 0 17 2 1 0 0 0 0 11 13 1 6 0 0 0 24 26 1 0 0 0 0 6 7 2 0 0 0 0 24 23 1 0 0 0 0 28 27 1 6 0 0 0 26 32 1 0 0 0 0 28 31 1 0 0 0 0 21 20 1 0 0 0 0 28 29 2 0 0 0 0 17 16 1 0 0 0 0 28 30 2 0 0 0 0 2 3 1 0 0 0 0 34 35 1 0 0 0 0 3 4 1 0 0 0 0 36 35 1 1 0 0 0 4 5 1 0 0 0 0 36 37 2 0 0 0 0 16 5 1 0 0 0 0 36 38 2 0 0 0 0 40 41 1 0 0 0 0 36 39 1 0 0 0 0 41 42 1 0 0 0 0 6 8 1 0 0 0 0 42 43 1 0 0 0 0 11 12 1 0 0 0 0 20 43 1 0 0 0 0 13 14 1 0 0 0 0 32 40 1 0 0 0 0 24 25 1 0 0 0 0 24 75 1 1 0 0 0 26 77 1 6 0 0 0 23 73 1 0 0 0 0 23 74 1 0 0 0 0 40 85 1 6 0 0 0 41 86 1 0 0 0 0 41 87 1 0 0 0 0 42 88 1 0 0 0 0 42 89 1 0 0 0 0 20 69 1 1 0 0 0 18 66 1 0 0 0 0 19 67 1 0 0 0 0 19 68 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 4 50 1 0 0 0 0 4 51 1 0 0 0 0 16 65 1 6 0 0 0 9 53 1 0 0 0 0 9 54 1 0 0 0 0 10 55 1 0 0 0 0 10 56 1 0 0 0 0 15 63 1 0 0 0 0 15 64 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 22 70 1 0 0 0 0 22 71 1 0 0 0 0 22 72 1 0 0 0 0 44 90 1 0 0 0 0 44 91 1 0 0 0 0 44 92 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 34 82 1 0 0 0 0 34 83 1 0 0 0 0 13 60 1 0 0 0 0 13 61 1 0 0 0 0 31 78 1 0 0 0 0 39 84 1 0 0 0 0 8 52 1 0 0 0 0 12 57 1 0 0 0 0 12 58 1 0 0 0 0 12 59 1 0 0 0 0 14 62 1 0 0 0 0 25 76 1 0 0 0 0 M END > <DATABASE_ID> NP0033384 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[S](=O)(=O)O[H])[C@@](C([H])([H])[H])(C([H])([H])O[S](=O)(=O)O[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@@]1([H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])O[H])C([H])([H])C2([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H48O12S2/c1-25(16-31)10-12-30(24(33)34)13-11-28(4)18(19(30)14-25)6-7-22-26(2)15-20(32)23(42-44(38,39)40)27(3,17-41-43(35,36)37)21(26)8-9-29(22,28)5/h6,19-23,31-32H,7-17H2,1-5H3,(H,33,34)(H,35,36,37)(H,38,39,40)/t19-,20-,21-,22+,23+,25-,26+,27+,28-,29-,30+/m1/s1 > <INCHI_KEY> MZLNDAQJWBEXTG-HMSBRONPSA-N > <FORMULA> C30H48O12S2 > <MOLECULAR_WEIGHT> 664.82 > <EXACT_MASS> 664.258719334 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 92 > <JCHEM_AVERAGE_POLARIZABILITY> 67.42030106393237 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,4aR,6aS,6bR,8aR,9R,10R,11R,12aR,12bS,14bR)-11-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(sulfooxy)-9-[(sulfooxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid > <ALOGPS_LOGP> -0.36 > <JCHEM_LOGP> -0.1167164260144686 > <ALOGPS_LOGS> -4.14 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> -3 > <JCHEM_PKA> -1.5560232138224697 > <JCHEM_PKA_STRONGEST_ACIDIC> -2.0719985943301085 > <JCHEM_PKA_STRONGEST_BASIC> -1.047742114784707 > <JCHEM_POLAR_SURFACE_AREA> 204.95999999999995 > <JCHEM_REFRACTIVITY> 158.51900000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.83e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,4aR,6aS,6bR,8aR,9R,10R,11R,12aR,12bS,14bR)-11-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(sulfooxy)-9-[(sulfooxy)methyl]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0033384 (3,23-disulfate ester of stachlic acid A)RDKit 3D 92 96 0 0 0 0 0 0 0 0999 V2000 0.9869 -0.1442 -3.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0275 0.2927 -1.9939 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4785 0.7754 -1.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9465 2.0396 -2.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9724 3.2402 -2.2667 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0387 3.7829 -0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1143 4.1367 -0.1152 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2998 3.9261 -0.3673 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 4.3777 -3.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4199 5.5320 -3.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0075 5.0861 -3.6760 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9606 6.2842 -3.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0731 4.6409 -5.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 5.6640 -6.0448 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4695 3.9306 -2.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5457 2.7634 -2.6649 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1611 1.5483 -1.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7666 1.6346 -0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 0.6102 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0486 -0.5067 0.3548 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5142 -1.6751 1.3101 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6800 -2.5438 1.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1624 -1.0853 2.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8815 -2.1275 3.4688 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4806 -1.4851 4.6112 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 -2.8662 2.6599 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5734 -3.8159 3.5219 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7994 -3.3713 4.4854 S 0 0 1 0 0 6 0 0 0 0 0 0 -5.1953 -2.0157 4.1748 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7519 -4.4647 4.4628 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0758 -3.3200 5.9204 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4099 -3.5705 1.3761 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5638 -4.8115 1.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6396 -4.0950 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4345 -4.9853 1.3241 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0434 -4.9687 1.1199 S 0 0 2 0 0 6 0 0 0 0 0 0 -6.3418 -5.5965 -0.1458 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4994 -3.6346 1.4411 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5506 -5.9305 2.3070 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6265 -2.4833 0.5354 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1329 -2.9555 -0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5798 -1.8111 -1.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5725 -0.9835 -1.0632 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8065 -1.9269 -0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5045 -1.0940 -3.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0445 -0.2540 -3.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4694 0.5646 -4.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2097 -0.0062 -1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5575 0.9625 -0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9495 2.3024 -2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0843 1.7950 -3.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1774 4.3096 0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5844 3.9816 -4.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3941 4.7799 -2.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7942 6.2860 -3.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3906 6.0303 -2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6409 7.1591 -4.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9816 6.0315 -3.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9971 6.5875 -2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5608 3.7718 -5.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0943 4.3599 -5.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3267 6.3453 -6.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4349 3.5440 -3.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6618 4.3432 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5942 2.3923 -3.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3443 2.5464 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0791 1.1603 1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0180 0.2082 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8985 -0.0415 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8499 -3.4184 1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6054 -1.9596 1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5585 -2.9291 2.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4074 -0.5629 3.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9112 -0.3250 2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1840 -2.8474 3.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0479 -0.7578 4.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7148 -2.1385 2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3606 -2.6412 5.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7717 -4.5953 2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1049 -5.2534 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1724 -5.5969 2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3101 -4.6556 -0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2378 -3.2454 0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3906 -5.4814 3.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4124 -1.7532 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3919 -3.7525 -0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9610 -3.3960 -1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4112 -1.1473 -1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2401 -2.2675 -2.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5490 -1.5364 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3045 -2.0596 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5622 -2.9416 -0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 21 23 1 0 16 15 1 0 5 9 1 0 9 10 1 0 10 11 1 0 11 15 1 0 26 27 1 0 21 40 1 0 32 33 1 1 21 22 1 1 20 19 1 0 43 44 1 1 43 2 1 0 5 6 1 1 17 18 2 0 2 1 1 6 18 19 1 0 32 34 1 0 17 2 1 0 11 13 1 6 24 26 1 0 6 7 2 0 24 23 1 0 28 27 1 6 26 32 1 0 28 31 1 0 21 20 1 0 28 29 2 0 17 16 1 0 28 30 2 0 2 3 1 0 34 35 1 0 3 4 1 0 36 35 1 1 4 5 1 0 36 37 2 0 16 5 1 0 36 38 2 0 40 41 1 0 36 39 1 0 41 42 1 0 6 8 1 0 42 43 1 0 11 12 1 0 20 43 1 0 13 14 1 0 32 40 1 0 24 25 1 0 24 75 1 1 26 77 1 6 23 73 1 0 23 74 1 0 40 85 1 6 41 86 1 0 41 87 1 0 42 88 1 0 42 89 1 0 20 69 1 1 18 66 1 0 19 67 1 0 19 68 1 0 3 48 1 0 3 49 1 0 4 50 1 0 4 51 1 0 16 65 1 6 9 53 1 0 9 54 1 0 10 55 1 0 10 56 1 0 15 63 1 0 15 64 1 0 33 79 1 0 33 80 1 0 33 81 1 0 22 70 1 0 22 71 1 0 22 72 1 0 44 90 1 0 44 91 1 0 44 92 1 0 1 45 1 0 1 46 1 0 1 47 1 0 34 82 1 0 34 83 1 0 13 60 1 0 13 61 1 0 31 78 1 0 39 84 1 0 8 52 1 0 12 57 1 0 12 58 1 0 12 59 1 0 14 62 1 0 25 76 1 0 M END PDB for NP0033384 (3,23-disulfate ester of stachlic acid 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 0.987 -0.144 -3.490 0.00 0.00 C+0 HETATM 2 C UNK 0 1.028 0.293 -1.994 0.00 0.00 C+0 HETATM 3 C UNK 0 2.478 0.775 -1.650 0.00 0.00 C+0 HETATM 4 C UNK 0 2.946 2.040 -2.401 0.00 0.00 C+0 HETATM 5 C UNK 0 1.972 3.240 -2.267 0.00 0.00 C+0 HETATM 6 C UNK 0 2.039 3.783 -0.828 0.00 0.00 C+0 HETATM 7 O UNK 0 1.114 4.137 -0.115 0.00 0.00 O+0 HETATM 8 O UNK 0 3.300 3.926 -0.367 0.00 0.00 O+0 HETATM 9 C UNK 0 2.425 4.378 -3.213 0.00 0.00 C+0 HETATM 10 C UNK 0 1.420 5.532 -3.282 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.008 5.086 -3.676 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.961 6.284 -3.473 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.073 4.641 -5.160 0.00 0.00 C+0 HETATM 14 O UNK 0 0.366 5.664 -6.045 0.00 0.00 O+0 HETATM 15 C UNK 0 -0.470 3.931 -2.749 0.00 0.00 C+0 HETATM 16 C UNK 0 0.546 2.763 -2.665 0.00 0.00 C+0 HETATM 17 C UNK 0 0.161 1.548 -1.808 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.767 1.635 -0.847 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.020 0.610 0.195 0.00 0.00 C+0 HETATM 20 C UNK 0 0.049 -0.507 0.355 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.514 -1.675 1.310 0.00 0.00 C+0 HETATM 22 C UNK 0 0.680 -2.544 1.788 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.162 -1.085 2.606 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.882 -2.127 3.469 0.00 0.00 C+0 HETATM 25 O UNK 0 -2.481 -1.485 4.611 0.00 0.00 O+0 HETATM 26 C UNK 0 -2.961 -2.866 2.660 0.00 0.00 C+0 HETATM 27 O UNK 0 -3.573 -3.816 3.522 0.00 0.00 O+0 HETATM 28 S UNK 0 -4.799 -3.371 4.485 0.00 0.00 S+0 HETATM 29 O UNK 0 -5.195 -2.016 4.175 0.00 0.00 O+0 HETATM 30 O UNK 0 -5.752 -4.465 4.463 0.00 0.00 O+0 HETATM 31 O UNK 0 -4.076 -3.320 5.920 0.00 0.00 O+0 HETATM 32 C UNK 0 -2.410 -3.571 1.376 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.564 -4.811 1.737 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.640 -4.095 0.550 0.00 0.00 C+0 HETATM 35 O UNK 0 -4.434 -4.985 1.324 0.00 0.00 O+0 HETATM 36 S UNK 0 -6.043 -4.969 1.120 0.00 0.00 S+0 HETATM 37 O UNK 0 -6.342 -5.596 -0.146 0.00 0.00 O+0 HETATM 38 O UNK 0 -6.499 -3.635 1.441 0.00 0.00 O+0 HETATM 39 O UNK 0 -6.551 -5.931 2.307 0.00 0.00 O+0 HETATM 40 C UNK 0 -1.627 -2.483 0.535 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.133 -2.955 -0.844 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.580 -1.811 -1.712 0.00 0.00 C+0 HETATM 43 C UNK 0 0.573 -0.984 -1.063 0.00 0.00 C+0 HETATM 44 C UNK 0 1.807 -1.927 -0.953 0.00 0.00 C+0 HETATM 45 H UNK 0 1.504 -1.094 -3.654 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.045 -0.254 -3.845 0.00 0.00 H+0 HETATM 47 H UNK 0 1.469 0.565 -4.168 0.00 0.00 H+0 HETATM 48 H UNK 0 3.210 -0.006 -1.885 0.00 0.00 H+0 HETATM 49 H UNK 0 2.558 0.963 -0.571 0.00 0.00 H+0 HETATM 50 H UNK 0 3.950 2.302 -2.042 0.00 0.00 H+0 HETATM 51 H UNK 0 3.084 1.795 -3.461 0.00 0.00 H+0 HETATM 52 H UNK 0 3.177 4.310 0.526 0.00 0.00 H+0 HETATM 53 H UNK 0 2.584 3.982 -4.223 0.00 0.00 H+0 HETATM 54 H UNK 0 3.394 4.780 -2.891 0.00 0.00 H+0 HETATM 55 H UNK 0 1.794 6.286 -3.986 0.00 0.00 H+0 HETATM 56 H UNK 0 1.391 6.030 -2.304 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.641 7.159 -4.049 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.982 6.032 -3.779 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.997 6.588 -2.420 0.00 0.00 H+0 HETATM 60 H UNK 0 0.561 3.772 -5.352 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.094 4.360 -5.442 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.327 6.345 -6.078 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.435 3.544 -3.104 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.662 4.343 -1.753 0.00 0.00 H+0 HETATM 65 H UNK 0 0.594 2.392 -3.694 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.344 2.546 -0.716 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.079 1.160 1.143 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.018 0.208 0.003 0.00 0.00 H+0 HETATM 69 H UNK 0 0.899 -0.042 0.875 0.00 0.00 H+0 HETATM 70 H UNK 0 0.850 -3.418 1.160 0.00 0.00 H+0 HETATM 71 H UNK 0 1.605 -1.960 1.833 0.00 0.00 H+0 HETATM 72 H UNK 0 0.559 -2.929 2.803 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.407 -0.563 3.208 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.911 -0.325 2.359 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.184 -2.847 3.903 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.048 -0.758 4.278 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.715 -2.139 2.332 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.361 -2.641 5.850 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.772 -4.595 2.453 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.105 -5.253 0.847 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.172 -5.597 2.200 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.310 -4.656 -0.330 0.00 0.00 H+0 HETATM 83 H UNK 0 -4.238 -3.245 0.199 0.00 0.00 H+0 HETATM 84 H UNK 0 -6.391 -5.481 3.175 0.00 0.00 H+0 HETATM 85 H UNK 0 -2.412 -1.753 0.298 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.392 -3.753 -0.742 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.961 -3.396 -1.409 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.411 -1.147 -1.980 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.240 -2.268 -2.650 0.00 0.00 H+0 HETATM 90 H UNK 0 2.549 -1.536 -0.250 0.00 0.00 H+0 HETATM 91 H UNK 0 2.305 -2.060 -1.919 0.00 0.00 H+0 HETATM 92 H UNK 0 1.562 -2.942 -0.647 0.00 0.00 H+0 CONECT 1 2 45 46 47 CONECT 2 43 1 17 3 CONECT 3 2 4 48 49 CONECT 4 3 5 50 51 CONECT 5 9 6 4 16 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 52 CONECT 9 5 10 53 54 CONECT 10 9 11 55 56 CONECT 11 10 15 13 12 CONECT 12 11 57 58 59 CONECT 13 11 14 60 61 CONECT 14 13 62 CONECT 15 16 11 63 64 CONECT 16 15 17 5 65 CONECT 17 18 2 16 CONECT 18 17 19 66 CONECT 19 20 18 67 68 CONECT 20 19 21 43 69 CONECT 21 23 40 22 20 CONECT 22 21 70 71 72 CONECT 23 21 24 73 74 CONECT 24 26 23 25 75 CONECT 25 24 76 CONECT 26 27 24 32 77 CONECT 27 26 28 CONECT 28 27 31 29 30 CONECT 29 28 CONECT 30 28 CONECT 31 28 78 CONECT 32 33 34 26 40 CONECT 33 32 79 80 81 CONECT 34 32 35 82 83 CONECT 35 34 36 CONECT 36 35 37 38 39 CONECT 37 36 CONECT 38 36 CONECT 39 36 84 CONECT 40 21 41 32 85 CONECT 41 40 42 86 87 CONECT 42 41 43 88 89 CONECT 43 44 2 42 20 CONECT 44 43 90 91 92 CONECT 45 1 CONECT 46 1 CONECT 47 1 CONECT 48 3 CONECT 49 3 CONECT 50 4 CONECT 51 4 CONECT 52 8 CONECT 53 9 CONECT 54 9 CONECT 55 10 CONECT 56 10 CONECT 57 12 CONECT 58 12 CONECT 59 12 CONECT 60 13 CONECT 61 13 CONECT 62 14 CONECT 63 15 CONECT 64 15 CONECT 65 16 CONECT 66 18 CONECT 67 19 CONECT 68 19 CONECT 69 20 CONECT 70 22 CONECT 71 22 CONECT 72 22 CONECT 73 23 CONECT 74 23 CONECT 75 24 CONECT 76 25 CONECT 77 26 CONECT 78 31 CONECT 79 33 CONECT 80 33 CONECT 81 33 CONECT 82 34 CONECT 83 34 CONECT 84 39 CONECT 85 40 CONECT 86 41 CONECT 87 41 CONECT 88 42 CONECT 89 42 CONECT 90 44 CONECT 91 44 CONECT 92 44 MASTER 0 0 0 0 0 0 0 0 92 0 192 0 END SMILES for NP0033384 (3,23-disulfate ester of stachlic acid A)[H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[S](=O)(=O)O[H])[C@@](C([H])([H])[H])(C([H])([H])O[S](=O)(=O)O[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@@]1([H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])O[H])C([H])([H])C2([H])[H])C([H])([H])[H] INCHI for NP0033384 (3,23-disulfate ester of stachlic acid A)InChI=1S/C30H48O12S2/c1-25(16-31)10-12-30(24(33)34)13-11-28(4)18(19(30)14-25)6-7-22-26(2)15-20(32)23(42-44(38,39)40)27(3,17-41-43(35,36)37)21(26)8-9-29(22,28)5/h6,19-23,31-32H,7-17H2,1-5H3,(H,33,34)(H,35,36,37)(H,38,39,40)/t19-,20-,21-,22+,23+,25-,26+,27+,28-,29-,30+/m1/s1 3D Structure for NP0033384 (3,23-disulfate ester of stachlic acid A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H48O12S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 664.8200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 664.25872 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,4aR,6aS,6bR,8aR,9R,10R,11R,12aR,12bS,14bR)-11-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(sulfooxy)-9-[(sulfooxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,4aR,6aS,6bR,8aR,9R,10R,11R,12aR,12bS,14bR)-11-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(sulfooxy)-9-[(sulfooxy)methyl]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[S](=O)(=O)O[H])[C@@](C([H])([H])[H])(C([H])([H])O[S](=O)(=O)O[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@@]1([H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])O[H])C([H])([H])C2([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H48O12S2/c1-25(16-31)10-12-30(24(33)34)13-11-28(4)18(19(30)14-25)6-7-22-26(2)15-20(32)23(42-44(38,39)40)27(3,17-41-43(35,36)37)21(26)8-9-29(22,28)5/h6,19-23,31-32H,7-17H2,1-5H3,(H,33,34)(H,35,36,37)(H,38,39,40)/t19-,20-,21-,22+,23+,25-,26+,27+,28-,29-,30+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | MZLNDAQJWBEXTG-HMSBRONPSA-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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