Showing NP-Card for patrinoviloside B (NP0042809)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:22:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0042809 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | patrinoviloside B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | patrinoviloside B is found in Patrinia villosa (THUNB.) JUSS. (Valerianaceae). It was first documented in 2013 (Lee, Y. L., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0042809 (patrinoviloside B)Mrv1652306212102233D 183192 0 0 0 0 999 V2000 -3.2572 9.2825 0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6307 8.8488 -0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4944 9.5452 -1.4638 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1583 7.5977 -0.4305 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5308 6.9861 -1.6983 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4028 5.4539 -1.5166 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0780 5.0764 -1.9085 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7377 3.7262 -1.5675 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7478 2.8945 -2.8498 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3071 1.4510 -2.6141 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9161 1.3088 -1.9250 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1553 1.7383 -2.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9194 2.2081 -0.6350 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3822 2.0078 0.1677 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4803 0.5667 0.6717 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4253 -0.5200 -0.4384 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8007 -0.4857 -1.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7448 -0.2059 -1.4470 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7662 -1.2438 -2.5906 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4777 -2.6501 -2.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -3.0420 -0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1506 -4.5480 -0.6836 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0799 -5.2864 -0.0446 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3504 -5.1011 -0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7709 -6.7912 0.1799 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9290 -7.5551 0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4759 -6.9474 1.0559 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6846 -6.2828 0.4196 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4836 -4.7881 0.0806 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6723 -4.4615 -0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6864 -4.6230 -2.0618 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7518 -4.0447 -0.1489 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0022 -3.8936 -0.8480 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9729 -3.8274 0.1960 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3194 -3.5836 -0.2197 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1924 -3.5622 1.0468 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7465 -2.5103 1.9136 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4486 -2.4906 3.1575 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9711 -3.5234 4.0182 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6005 -3.3877 4.4404 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7525 -4.4585 3.7425 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3258 -5.7504 3.9595 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9852 -1.9815 4.2814 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8551 -1.9033 5.1673 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7171 -1.2507 4.6097 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9422 0.1669 4.5732 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8450 0.8166 5.2481 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7242 -0.2083 5.3543 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9909 -0.2676 4.1099 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7312 0.0712 6.4777 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0556 1.2974 6.1855 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5014 -1.4981 5.5170 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7214 -2.6275 5.1192 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0658 -0.9728 4.6907 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6226 0.3921 4.6397 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3008 -1.0872 3.7854 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4608 -0.7366 4.5630 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4187 -2.2651 -0.9910 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7433 -2.0720 -1.4977 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4445 -2.2953 -2.1633 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4818 -1.0242 -2.8361 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0178 -2.6076 -1.7105 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2381 -2.6737 -2.9183 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4888 -3.9352 1.3715 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3843 -2.4357 1.0772 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1718 -2.0135 0.1960 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0844 -2.0349 1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3591 3.7055 -0.8318 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3113 4.5778 -1.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5785 4.3718 0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3900 4.7059 -2.2236 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6881 5.2633 -3.5021 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4081 6.6047 -3.3463 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8254 6.3788 -3.2936 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9722 7.3520 -2.0717 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0294 8.7635 -2.3425 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2174 9.4117 -1.8836 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3240 8.9798 -2.6741 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4731 9.8606 -2.6678 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.6050 10.4873 -4.0646 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.7776 9.4616 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0 0 0 50140 1 0 0 0 0 50141 1 0 0 0 0 51142 1 0 0 0 0 M END 3D MOL for NP0042809 (patrinoviloside B)RDKit 3D 183192 0 0 0 0 0 0 0 0999 V2000 -3.2572 9.2825 0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6307 8.8488 -0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4944 9.5452 -1.4638 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1583 7.5977 -0.4305 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5308 6.9861 -1.6983 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4028 5.4539 -1.5166 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0780 5.0764 -1.9085 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7377 3.7262 -1.5675 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7478 2.8945 -2.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3071 1.4510 -2.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9161 1.3088 -1.9250 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1553 1.7383 -2.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9194 2.2081 -0.6350 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3822 2.0078 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4803 0.5667 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4253 -0.5200 -0.4384 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8007 -0.4857 -1.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7448 -0.2059 -1.4470 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7662 -1.2438 -2.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4777 -2.6501 -2.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -3.0420 -0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1506 -4.5480 -0.6836 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0799 -5.2864 -0.0446 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3504 -5.1011 -0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7709 -6.7912 0.1799 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9290 -7.5551 0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4759 -6.9474 1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6846 -6.2828 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4836 -4.7881 0.0806 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6723 -4.4615 -0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6864 -4.6230 -2.0618 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7518 -4.0447 -0.1489 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0022 -3.8936 -0.8480 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9729 -3.8274 0.1960 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3194 -3.5836 -0.2197 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1924 -3.5622 1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7465 -2.5103 1.9136 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4486 -2.4906 3.1575 C 0 0 2 0 0 0 0 0 0 0 0 0 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5.7525 -4.4585 3.7425 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3258 -5.7504 3.9595 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9852 -1.9815 4.2814 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8551 -1.9033 5.1673 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7171 -1.2507 4.6097 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9422 0.1669 4.5732 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8450 0.8166 5.2481 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7242 -0.2083 5.3543 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9909 -0.2676 4.1099 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7312 0.0712 6.4777 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0556 1.2974 6.1855 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5014 -1.4981 5.5170 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7214 -2.6275 5.1192 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0658 -0.9728 4.6907 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6226 0.3921 4.6397 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3008 -1.0872 3.7854 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4608 -0.7366 4.5630 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4187 -2.2651 -0.9910 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7433 -2.0720 -1.4977 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4445 -2.2953 -2.1633 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4818 -1.0242 -2.8361 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0178 -2.6076 -1.7105 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2381 -2.6737 -2.9183 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4888 -3.9352 1.3715 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3843 -2.4357 1.0772 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1718 -2.0135 0.1960 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0844 -2.0349 1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3591 3.7055 -0.8318 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3113 4.5778 -1.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5785 4.3718 0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3900 4.7059 -2.2236 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6881 5.2633 -3.5021 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4081 6.6047 -3.3463 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8254 6.3788 -3.2936 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9722 7.3520 -2.0717 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0294 8.7635 -2.3425 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2174 9.4117 -1.8836 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3240 8.9798 -2.6741 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4731 9.8606 -2.6678 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.6050 10.4873 -4.0646 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.7776 9.4616 -5.0432 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4685 10.9228 -1.5541 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6479 10.2418 -0.2996 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1545 11.7133 -1.4943 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.2869 12.9341 -2.2332 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9647 10.9184 -2.0405 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7721 11.3452 -1.3630 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1557 9.3638 1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5536 8.5685 1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7716 10.2615 0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8312 7.3318 -2.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5219 5.2130 -0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4915 3.3021 -0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7615 2.8837 -3.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 3.3789 -3.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3085 0.9289 -3.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0745 0.9629 -1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0638 2.1308 -2.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2001 2.5216 -3.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4505 0.9264 -3.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7155 1.7875 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2714 2.2731 -0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3966 2.6527 1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3453 0.4467 1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3969 0.4604 1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6359 -0.4558 -0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9525 -1.3510 -1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9334 0.3991 -1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6673 -0.3916 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7530 -1.2389 -3.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 -1.0047 -3.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6208 -3.3964 -2.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2695 -5.0222 -1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2913 -4.8637 0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2197 -5.5702 -0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2265 -5.5344 -1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6106 -4.0447 -1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5729 -7.2599 -0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6282 -8.5781 1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7863 -7.6367 0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2593 -7.0643 1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2962 -6.5307 2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6988 -8.0119 1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9335 -6.8394 -0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 -6.4055 1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1882 -4.7901 -1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6554 -4.4201 -0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2453 -3.4042 0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0918 -4.5195 1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5134 -2.6814 2.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6141 -3.6510 5.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7161 -4.2970 2.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7274 -4.4720 4.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2917 -5.6203 3.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6715 -1.7982 3.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5251 -1.6181 3.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 1.1307 6.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 1.7005 4.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4129 0.5246 4.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2273 0.1634 7.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0274 -0.7166 6.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5964 1.4360 6.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8231 -1.6541 6.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1924 -2.3186 4.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3380 -1.1425 5.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6542 0.3890 4.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2521 -0.3437 2.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2748 0.1542 4.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1835 -1.4074 -0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6708 -1.3073 -2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7758 -3.0283 -2.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.0451 -3.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6182 -1.7675 -1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5184 -3.3307 -2.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4071 -4.1109 1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6710 -4.2307 2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3521 -1.8981 2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3287 -2.1392 0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0224 -1.3110 1.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0136 -1.8526 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2072 -2.9915 1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6837 4.4589 -1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2385 4.3625 -2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5637 5.6426 -1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0258 5.3676 0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6382 4.5086 1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2479 3.7722 1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7550 5.3820 -4.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3149 4.5444 -4.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2375 7.2078 -4.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2369 7.2468 -3.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6310 7.1164 -1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3697 9.1542 -0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3276 9.1896 -2.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7140 11.0522 -4.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4732 11.1508 -4.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0813 8.7986 -4.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3280 11.5919 -1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9072 10.9138 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9566 12.0110 -0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4275 13.3931 -2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8019 11.1574 -3.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0506 10.7626 -1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 52 53 1 0 0 0 0 38 56 1 0 0 0 0 56 54 1 0 0 0 0 54 43 1 0 0 0 0 33 62 1 0 0 0 0 62 60 1 0 0 0 0 6 5 1 0 0 0 0 5 75 1 0 0 0 0 75 73 1 0 0 0 0 73 72 1 0 0 0 0 72 71 1 0 0 0 0 71 6 1 0 0 0 0 73 74 1 0 0 0 0 75 76 1 0 0 0 0 5 4 1 0 0 0 0 60 58 1 0 0 0 0 58 35 1 0 0 0 0 35 34 1 0 0 0 0 34 33 1 0 0 0 0 58 59 1 0 0 0 0 60 61 1 0 0 0 0 62 63 1 0 0 0 0 43 40 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 40 39 1 0 0 0 0 33 32 1 0 0 0 0 39 38 1 0 0 0 0 43 44 1 0 0 0 0 54 55 1 0 0 0 0 56 57 1 0 0 0 0 45 44 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 48 52 1 0 0 0 0 38 37 1 0 0 0 0 52 45 1 0 0 0 0 77 86 1 0 0 0 0 86 84 1 0 0 0 0 84 82 1 0 0 0 0 82 79 1 0 0 0 0 79 78 1 0 0 0 0 78 77 1 0 0 0 0 82 83 1 0 0 0 0 84 85 1 0 0 0 0 22 23 1 0 0 0 0 29 28 1 0 0 0 0 28 27 1 0 0 0 0 27 25 1 0 0 0 0 25 23 1 0 0 0 0 21 66 1 0 0 0 0 21 22 1 0 0 0 0 66 65 1 0 0 0 0 65 64 1 0 0 0 0 64 29 1 0 0 0 0 18 16 1 0 0 0 0 18 19 1 0 0 0 0 16 66 1 0 0 0 0 21 20 2 0 0 0 0 20 19 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 8 68 1 0 0 0 0 68 13 1 0 0 0 0 11 10 1 0 0 0 0 68 69 1 6 0 0 0 13101 1 1 0 0 0 18109 1 1 0 0 0 66 67 1 1 0 0 0 25 26 1 0 0 0 0 68 70 1 0 0 0 0 11 12 1 6 0 0 0 16 17 1 6 0 0 0 22113 1 6 0 0 0 29 30 1 6 0 0 0 22 29 1 0 0 0 0 30 32 1 0 0 0 0 86 87 1 0 0 0 0 30 31 2 0 0 0 0 8 7 1 0 0 0 0 23 24 1 0 0 0 0 45 46 1 0 0 0 0 4 2 1 0 0 0 0 80 81 1 0 0 0 0 2 1 1 0 0 0 0 46 47 1 0 0 0 0 2 3 2 0 0 0 0 47 48 1 0 0 0 0 48 50 1 0 0 0 0 48 49 1 6 0 0 0 50 51 1 0 0 0 0 79 80 1 0 0 0 0 77 76 1 0 0 0 0 6 7 1 0 0 0 0 52143 1 1 0 0 0 45136 1 6 0 0 0 47137 1 0 0 0 0 47138 1 0 0 0 0 49139 1 0 0 0 0 53144 1 0 0 0 0 38130 1 6 0 0 0 43135 1 6 0 0 0 54145 1 1 0 0 0 55146 1 0 0 0 0 56147 1 6 0 0 0 57148 1 0 0 0 0 40131 1 1 0 0 0 41132 1 0 0 0 0 41133 1 0 0 0 0 42134 1 0 0 0 0 33126 1 6 0 0 0 58149 1 1 0 0 0 59150 1 0 0 0 0 60151 1 6 0 0 0 61152 1 0 0 0 0 62153 1 1 0 0 0 63154 1 0 0 0 0 35127 1 6 0 0 0 36128 1 0 0 0 0 36129 1 0 0 0 0 83179 1 0 0 0 0 77173 1 1 0 0 0 82178 1 6 0 0 0 84180 1 1 0 0 0 85181 1 0 0 0 0 86182 1 6 0 0 0 87183 1 0 0 0 0 80175 1 0 0 0 0 80176 1 0 0 0 0 79174 1 1 0 0 0 81177 1 0 0 0 0 6 92 1 1 0 0 0 73170 1 6 0 0 0 74171 1 0 0 0 0 75172 1 1 0 0 0 5 91 1 6 0 0 0 72168 1 0 0 0 0 72169 1 0 0 0 0 28124 1 0 0 0 0 28125 1 0 0 0 0 27122 1 0 0 0 0 27123 1 0 0 0 0 25118 1 6 0 0 0 23114 1 1 0 0 0 65157 1 0 0 0 0 65158 1 0 0 0 0 64155 1 0 0 0 0 64156 1 0 0 0 0 20112 1 0 0 0 0 19110 1 0 0 0 0 19111 1 0 0 0 0 14102 1 0 0 0 0 14103 1 0 0 0 0 15104 1 0 0 0 0 15105 1 0 0 0 0 9 94 1 0 0 0 0 9 95 1 0 0 0 0 8 93 1 1 0 0 0 10 96 1 0 0 0 0 10 97 1 0 0 0 0 69162 1 0 0 0 0 69163 1 0 0 0 0 69164 1 0 0 0 0 67159 1 0 0 0 0 67160 1 0 0 0 0 67161 1 0 0 0 0 26119 1 0 0 0 0 26120 1 0 0 0 0 26121 1 0 0 0 0 70165 1 0 0 0 0 70166 1 0 0 0 0 70167 1 0 0 0 0 12 98 1 0 0 0 0 12 99 1 0 0 0 0 12100 1 0 0 0 0 17106 1 0 0 0 0 17107 1 0 0 0 0 17108 1 0 0 0 0 24115 1 0 0 0 0 24116 1 0 0 0 0 24117 1 0 0 0 0 1 88 1 0 0 0 0 1 89 1 0 0 0 0 1 90 1 0 0 0 0 50140 1 0 0 0 0 50141 1 0 0 0 0 51142 1 0 0 0 0 M END > <DATABASE_ID> NP0042809 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[H])C([H])([H])O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])=C4[C@]6([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]6(C(=O)O[C@]6([H])O[C@]([H])(C([H])([H])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]8([H])OC([H])([H])[C@](O[H])(C([H])([H])O[H])[C@@]8([H])O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C([H])([H])C([H])([H])[C@@]54C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])[C@]2([H])OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C60H96O27/c1-25-11-16-59(54(75)87-51-43(72)40(69)38(67)32(83-51)22-78-49-44(73)41(70)46(31(20-62)82-49)86-53-48(74)60(76,23-63)24-79-53)18-17-57(7)28(36(59)26(25)2)9-10-34-56(6)14-13-35(55(4,5)33(56)12-15-58(34,57)8)84-52-47(80-27(3)64)45(29(65)21-77-52)85-50-42(71)39(68)37(66)30(19-61)81-50/h9,25-26,29-53,61-63,65-74,76H,10-24H2,1-8H3/t25-,26+,29-,30-,31-,32-,33+,34-,35+,36+,37-,38-,39+,40+,41-,42-,43-,44-,45+,46-,47-,48+,49-,50+,51+,52+,53+,56+,57-,58-,59+,60-/m1/s1 > <INCHI_KEY> MFMVZGHPDNPBMU-LZDQLKLYSA-N > <FORMULA> C60H96O27 > <MOLECULAR_WEIGHT> 1249.401 > <EXACT_MASS> 1248.613897831 > <JCHEM_ACCEPTOR_COUNT> 25 > <JCHEM_ATOM_COUNT> 183 > <JCHEM_AVERAGE_POLARIZABILITY> 130.75729727821738 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 14 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (1S,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5R)-3-(acetyloxy)-5-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate > <ALOGPS_LOGP> 1.10 > <JCHEM_LOGP> -1.2038083283333323 > <ALOGPS_LOGS> -3.22 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 10 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.976843730833153 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.529267859783188 > <JCHEM_PKA_STRONGEST_BASIC> -3.6786216360463087 > <JCHEM_POLAR_SURFACE_AREA> 418.8900000000001 > <JCHEM_REFRACTIVITY> 293.2283 > <JCHEM_ROTATABLE_BOND_COUNT> 17 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.45e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (1S,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5R)-3-(acetyloxy)-5-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0042809 (patrinoviloside B)RDKit 3D 183192 0 0 0 0 0 0 0 0999 V2000 -3.2572 9.2825 0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6307 8.8488 -0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4944 9.5452 -1.4638 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1583 7.5977 -0.4305 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5308 6.9861 -1.6983 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4028 5.4539 -1.5166 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0780 5.0764 -1.9085 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7377 3.7262 -1.5675 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7478 2.8945 -2.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3071 1.4510 -2.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9161 1.3088 -1.9250 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1553 1.7383 -2.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9194 2.2081 -0.6350 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3822 2.0078 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4803 0.5667 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4253 -0.5200 -0.4384 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8007 -0.4857 -1.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7448 -0.2059 -1.4470 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7662 -1.2438 -2.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4777 -2.6501 -2.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -3.0420 -0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1506 -4.5480 -0.6836 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0799 -5.2864 -0.0446 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3504 -5.1011 -0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7709 -6.7912 0.1799 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9290 -7.5551 0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4759 -6.9474 1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6846 -6.2828 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4836 -4.7881 0.0806 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6723 -4.4615 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65 1 0 65 64 1 0 64 29 1 0 18 16 1 0 18 19 1 0 16 66 1 0 21 20 2 0 20 19 1 0 11 13 1 0 11 18 1 0 13 14 1 0 14 15 1 0 15 16 1 0 9 8 1 0 9 10 1 0 8 68 1 0 68 13 1 0 11 10 1 0 68 69 1 6 13101 1 1 18109 1 1 66 67 1 1 25 26 1 0 68 70 1 0 11 12 1 6 16 17 1 6 22113 1 6 29 30 1 6 22 29 1 0 30 32 1 0 86 87 1 0 30 31 2 0 8 7 1 0 23 24 1 0 45 46 1 0 4 2 1 0 80 81 1 0 2 1 1 0 46 47 1 0 2 3 2 0 47 48 1 0 48 50 1 0 48 49 1 6 50 51 1 0 79 80 1 0 77 76 1 0 6 7 1 0 52143 1 1 45136 1 6 47137 1 0 47138 1 0 49139 1 0 53144 1 0 38130 1 6 43135 1 6 54145 1 1 55146 1 0 56147 1 6 57148 1 0 40131 1 1 41132 1 0 41133 1 0 42134 1 0 33126 1 6 58149 1 1 59150 1 0 60151 1 6 61152 1 0 62153 1 1 63154 1 0 35127 1 6 36128 1 0 36129 1 0 83179 1 0 77173 1 1 82178 1 6 84180 1 1 85181 1 0 86182 1 6 87183 1 0 80175 1 0 80176 1 0 79174 1 1 81177 1 0 6 92 1 1 73170 1 6 74171 1 0 75172 1 1 5 91 1 6 72168 1 0 72169 1 0 28124 1 0 28125 1 0 27122 1 0 27123 1 0 25118 1 6 23114 1 1 65157 1 0 65158 1 0 64155 1 0 64156 1 0 20112 1 0 19110 1 0 19111 1 0 14102 1 0 14103 1 0 15104 1 0 15105 1 0 9 94 1 0 9 95 1 0 8 93 1 1 10 96 1 0 10 97 1 0 69162 1 0 69163 1 0 69164 1 0 67159 1 0 67160 1 0 67161 1 0 26119 1 0 26120 1 0 26121 1 0 70165 1 0 70166 1 0 70167 1 0 12 98 1 0 12 99 1 0 12100 1 0 17106 1 0 17107 1 0 17108 1 0 24115 1 0 24116 1 0 24117 1 0 1 88 1 0 1 89 1 0 1 90 1 0 50140 1 0 50141 1 0 51142 1 0 M END PDB for NP0042809 (patrinoviloside 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 -3.257 9.283 0.917 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.631 8.849 -0.468 0.00 0.00 C+0 HETATM 3 O UNK 0 -3.494 9.545 -1.464 0.00 0.00 O+0 HETATM 4 O UNK 0 -4.158 7.598 -0.431 0.00 0.00 O+0 HETATM 5 C UNK 0 -4.531 6.986 -1.698 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.403 5.454 -1.517 0.00 0.00 C+0 HETATM 7 O UNK 0 -3.078 5.076 -1.909 0.00 0.00 O+0 HETATM 8 C UNK 0 -2.738 3.726 -1.567 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.748 2.894 -2.850 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.307 1.451 -2.614 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.916 1.309 -1.925 0.00 0.00 C+0 HETATM 12 C UNK 0 0.155 1.738 -2.959 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.919 2.208 -0.635 0.00 0.00 C+0 HETATM 14 C UNK 0 0.382 2.008 0.168 0.00 0.00 C+0 HETATM 15 C UNK 0 0.480 0.567 0.672 0.00 0.00 C+0 HETATM 16 C UNK 0 0.425 -0.520 -0.438 0.00 0.00 C+0 HETATM 17 C UNK 0 1.801 -0.486 -1.173 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.745 -0.206 -1.447 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.766 -1.244 -2.591 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.478 -2.650 -2.158 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.079 -3.042 -0.931 0.00 0.00 C+0 HETATM 22 C UNK 0 0.151 -4.548 -0.684 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.080 -5.286 -0.045 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.350 -5.101 -0.891 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.771 -6.791 0.180 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.929 -7.555 0.833 0.00 0.00 C+0 HETATM 27 C UNK 0 0.476 -6.947 1.056 0.00 0.00 C+0 HETATM 28 C UNK 0 1.685 -6.283 0.420 0.00 0.00 C+0 HETATM 29 C UNK 0 1.484 -4.788 0.081 0.00 0.00 C+0 HETATM 30 C UNK 0 2.672 -4.462 -0.847 0.00 0.00 C+0 HETATM 31 O UNK 0 2.686 -4.623 -2.062 0.00 0.00 O+0 HETATM 32 O UNK 0 3.752 -4.045 -0.149 0.00 0.00 O+0 HETATM 33 C UNK 0 5.002 -3.894 -0.848 0.00 0.00 C+0 HETATM 34 O UNK 0 5.973 -3.827 0.196 0.00 0.00 O+0 HETATM 35 C UNK 0 7.319 -3.584 -0.220 0.00 0.00 C+0 HETATM 36 C UNK 0 8.192 -3.562 1.047 0.00 0.00 C+0 HETATM 37 O UNK 0 7.747 -2.510 1.914 0.00 0.00 O+0 HETATM 38 C UNK 0 8.449 -2.491 3.158 0.00 0.00 C+0 HETATM 39 O UNK 0 7.971 -3.523 4.018 0.00 0.00 O+0 HETATM 40 C UNK 0 6.601 -3.388 4.440 0.00 0.00 C+0 HETATM 41 C UNK 0 5.753 -4.458 3.743 0.00 0.00 C+0 HETATM 42 O UNK 0 6.326 -5.750 3.959 0.00 0.00 O+0 HETATM 43 C UNK 0 5.985 -1.982 4.281 0.00 0.00 C+0 HETATM 44 O UNK 0 4.855 -1.903 5.167 0.00 0.00 O+0 HETATM 45 C UNK 0 3.717 -1.251 4.610 0.00 0.00 C+0 HETATM 46 O UNK 0 3.942 0.167 4.573 0.00 0.00 O+0 HETATM 47 C UNK 0 2.845 0.817 5.248 0.00 0.00 C+0 HETATM 48 C UNK 0 1.724 -0.208 5.354 0.00 0.00 C+0 HETATM 49 O UNK 0 0.991 -0.268 4.110 0.00 0.00 O+0 HETATM 50 C UNK 0 0.731 0.071 6.478 0.00 0.00 C+0 HETATM 51 O UNK 0 0.056 1.297 6.186 0.00 0.00 O+0 HETATM 52 C UNK 0 2.501 -1.498 5.517 0.00 0.00 C+0 HETATM 53 O UNK 0 1.721 -2.628 5.119 0.00 0.00 O+0 HETATM 54 C UNK 0 7.066 -0.973 4.691 0.00 0.00 C+0 HETATM 55 O UNK 0 6.623 0.392 4.640 0.00 0.00 O+0 HETATM 56 C UNK 0 8.301 -1.087 3.785 0.00 0.00 C+0 HETATM 57 O UNK 0 9.461 -0.737 4.563 0.00 0.00 O+0 HETATM 58 C UNK 0 7.419 -2.265 -0.991 0.00 0.00 C+0 HETATM 59 O UNK 0 8.743 -2.072 -1.498 0.00 0.00 O+0 HETATM 60 C UNK 0 6.444 -2.295 -2.163 0.00 0.00 C+0 HETATM 61 O UNK 0 6.482 -1.024 -2.836 0.00 0.00 O+0 HETATM 62 C UNK 0 5.018 -2.608 -1.710 0.00 0.00 C+0 HETATM 63 O UNK 0 4.238 -2.674 -2.918 0.00 0.00 O+0 HETATM 64 C UNK 0 1.489 -3.935 1.371 0.00 0.00 C+0 HETATM 65 C UNK 0 1.384 -2.436 1.077 0.00 0.00 C+0 HETATM 66 C UNK 0 0.172 -2.014 0.196 0.00 0.00 C+0 HETATM 67 C UNK 0 -1.084 -2.035 1.117 0.00 0.00 C+0 HETATM 68 C UNK 0 -1.359 3.705 -0.832 0.00 0.00 C+0 HETATM 69 C UNK 0 -0.311 4.578 -1.553 0.00 0.00 C+0 HETATM 70 C UNK 0 -1.579 4.372 0.557 0.00 0.00 C+0 HETATM 71 O UNK 0 -5.390 4.706 -2.224 0.00 0.00 O+0 HETATM 72 C UNK 0 -5.688 5.263 -3.502 0.00 0.00 C+0 HETATM 73 C UNK 0 -6.408 6.605 -3.346 0.00 0.00 C+0 HETATM 74 O UNK 0 -7.825 6.379 -3.294 0.00 0.00 O+0 HETATM 75 C UNK 0 -5.972 7.352 -2.072 0.00 0.00 C+0 HETATM 76 O UNK 0 -6.029 8.764 -2.342 0.00 0.00 O+0 HETATM 77 C UNK 0 -7.217 9.412 -1.884 0.00 0.00 C+0 HETATM 78 O UNK 0 -8.324 8.980 -2.674 0.00 0.00 O+0 HETATM 79 C UNK 0 -9.473 9.861 -2.668 0.00 0.00 C+0 HETATM 80 C UNK 0 -9.605 10.487 -4.065 0.00 0.00 C+0 HETATM 81 O UNK 0 -9.778 9.462 -5.043 0.00 0.00 O+0 HETATM 82 C UNK 0 -9.469 10.923 -1.554 0.00 0.00 C+0 HETATM 83 O UNK 0 -9.648 10.242 -0.300 0.00 0.00 O+0 HETATM 84 C UNK 0 -8.155 11.713 -1.494 0.00 0.00 C+0 HETATM 85 O UNK 0 -8.287 12.934 -2.233 0.00 0.00 O+0 HETATM 86 C UNK 0 -6.965 10.918 -2.041 0.00 0.00 C+0 HETATM 87 O UNK 0 -5.772 11.345 -1.363 0.00 0.00 O+0 HETATM 88 H UNK 0 -4.156 9.364 1.533 0.00 0.00 H+0 HETATM 89 H UNK 0 -2.554 8.569 1.353 0.00 0.00 H+0 HETATM 90 H UNK 0 -2.772 10.261 0.871 0.00 0.00 H+0 HETATM 91 H UNK 0 -3.831 7.332 -2.471 0.00 0.00 H+0 HETATM 92 H UNK 0 -4.522 5.213 -0.453 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.491 3.302 -0.888 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.761 2.884 -3.268 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.142 3.379 -3.623 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.309 0.929 -3.579 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.075 0.963 -1.999 0.00 0.00 H+0 HETATM 98 H UNK 0 1.064 2.131 -2.501 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.200 2.522 -3.632 0.00 0.00 H+0 HETATM 100 H UNK 0 0.451 0.926 -3.626 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.716 1.788 0.003 0.00 0.00 H+0 HETATM 102 H UNK 0 1.271 2.273 -0.409 0.00 0.00 H+0 HETATM 103 H UNK 0 0.397 2.653 1.051 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.345 0.447 1.376 0.00 0.00 H+0 HETATM 105 H UNK 0 1.397 0.460 1.265 0.00 0.00 H+0 HETATM 106 H UNK 0 2.636 -0.456 -0.465 0.00 0.00 H+0 HETATM 107 H UNK 0 1.952 -1.351 -1.823 0.00 0.00 H+0 HETATM 108 H UNK 0 1.933 0.399 -1.789 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.667 -0.392 -0.880 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.753 -1.239 -3.067 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.039 -1.005 -3.370 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.621 -3.396 -2.939 0.00 0.00 H+0 HETATM 113 H UNK 0 0.270 -5.022 -1.671 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.291 -4.864 0.940 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.220 -5.570 -0.421 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.227 -5.534 -1.889 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.611 -4.045 -1.003 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.573 -7.260 -0.794 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.628 -8.578 1.085 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.786 -7.637 0.158 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.259 -7.064 1.755 0.00 0.00 H+0 HETATM 122 H UNK 0 0.296 -6.531 2.054 0.00 0.00 H+0 HETATM 123 H UNK 0 0.699 -8.012 1.200 0.00 0.00 H+0 HETATM 124 H UNK 0 1.934 -6.839 -0.495 0.00 0.00 H+0 HETATM 125 H UNK 0 2.552 -6.406 1.082 0.00 0.00 H+0 HETATM 126 H UNK 0 5.188 -4.790 -1.452 0.00 0.00 H+0 HETATM 127 H UNK 0 7.655 -4.420 -0.846 0.00 0.00 H+0 HETATM 128 H UNK 0 9.245 -3.404 0.789 0.00 0.00 H+0 HETATM 129 H UNK 0 8.092 -4.519 1.571 0.00 0.00 H+0 HETATM 130 H UNK 0 9.513 -2.681 2.977 0.00 0.00 H+0 HETATM 131 H UNK 0 6.614 -3.651 5.507 0.00 0.00 H+0 HETATM 132 H UNK 0 5.716 -4.297 2.665 0.00 0.00 H+0 HETATM 133 H UNK 0 4.727 -4.472 4.125 0.00 0.00 H+0 HETATM 134 H UNK 0 7.292 -5.620 3.892 0.00 0.00 H+0 HETATM 135 H UNK 0 5.672 -1.798 3.246 0.00 0.00 H+0 HETATM 136 H UNK 0 3.525 -1.618 3.594 0.00 0.00 H+0 HETATM 137 H UNK 0 3.212 1.131 6.231 0.00 0.00 H+0 HETATM 138 H UNK 0 2.564 1.700 4.668 0.00 0.00 H+0 HETATM 139 H UNK 0 0.413 0.525 4.123 0.00 0.00 H+0 HETATM 140 H UNK 0 1.227 0.163 7.449 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.027 -0.717 6.531 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.596 1.436 6.898 0.00 0.00 H+0 HETATM 143 H UNK 0 2.823 -1.654 6.553 0.00 0.00 H+0 HETATM 144 H UNK 0 1.192 -2.319 4.354 0.00 0.00 H+0 HETATM 145 H UNK 0 7.338 -1.143 5.740 0.00 0.00 H+0 HETATM 146 H UNK 0 5.654 0.389 4.792 0.00 0.00 H+0 HETATM 147 H UNK 0 8.252 -0.344 2.980 0.00 0.00 H+0 HETATM 148 H UNK 0 9.275 0.154 4.917 0.00 0.00 H+0 HETATM 149 H UNK 0 7.184 -1.407 -0.349 0.00 0.00 H+0 HETATM 150 H UNK 0 8.671 -1.307 -2.106 0.00 0.00 H+0 HETATM 151 H UNK 0 6.776 -3.028 -2.910 0.00 0.00 H+0 HETATM 152 H UNK 0 5.716 -1.045 -3.447 0.00 0.00 H+0 HETATM 153 H UNK 0 4.618 -1.768 -1.132 0.00 0.00 H+0 HETATM 154 H UNK 0 3.518 -3.331 -2.799 0.00 0.00 H+0 HETATM 155 H UNK 0 2.407 -4.111 1.947 0.00 0.00 H+0 HETATM 156 H UNK 0 0.671 -4.231 2.037 0.00 0.00 H+0 HETATM 157 H UNK 0 1.352 -1.898 2.031 0.00 0.00 H+0 HETATM 158 H UNK 0 2.329 -2.139 0.621 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.022 -1.311 1.932 0.00 0.00 H+0 HETATM 160 H UNK 0 -2.014 -1.853 0.569 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.207 -2.991 1.626 0.00 0.00 H+0 HETATM 162 H UNK 0 0.684 4.459 -1.113 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.239 4.362 -2.619 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.564 5.643 -1.476 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.026 5.368 0.459 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.638 4.509 1.100 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.248 3.772 1.184 0.00 0.00 H+0 HETATM 168 H UNK 0 -4.755 5.382 -4.066 0.00 0.00 H+0 HETATM 169 H UNK 0 -6.315 4.544 -4.040 0.00 0.00 H+0 HETATM 170 H UNK 0 -6.237 7.208 -4.246 0.00 0.00 H+0 HETATM 171 H UNK 0 -8.237 7.247 -3.099 0.00 0.00 H+0 HETATM 172 H UNK 0 -6.631 7.116 -1.225 0.00 0.00 H+0 HETATM 173 H UNK 0 -7.370 9.154 -0.828 0.00 0.00 H+0 HETATM 174 H UNK 0 -10.328 9.190 -2.515 0.00 0.00 H+0 HETATM 175 H UNK 0 -8.714 11.052 -4.349 0.00 0.00 H+0 HETATM 176 H UNK 0 -10.473 11.151 -4.119 0.00 0.00 H+0 HETATM 177 H UNK 0 -9.081 8.799 -4.879 0.00 0.00 H+0 HETATM 178 H UNK 0 -10.328 11.592 -1.679 0.00 0.00 H+0 HETATM 179 H UNK 0 -9.907 10.914 0.358 0.00 0.00 H+0 HETATM 180 H UNK 0 -7.957 12.011 -0.457 0.00 0.00 H+0 HETATM 181 H UNK 0 -7.428 13.393 -2.149 0.00 0.00 H+0 HETATM 182 H UNK 0 -6.802 11.157 -3.098 0.00 0.00 H+0 HETATM 183 H UNK 0 -5.051 10.763 -1.697 0.00 0.00 H+0 CONECT 1 2 88 89 90 CONECT 2 4 1 3 CONECT 3 2 CONECT 4 5 2 CONECT 5 6 75 4 91 CONECT 6 5 71 7 92 CONECT 7 8 6 CONECT 8 9 68 7 93 CONECT 9 8 10 94 95 CONECT 10 9 11 96 97 CONECT 11 13 18 10 12 CONECT 12 11 98 99 100 CONECT 13 11 14 68 101 CONECT 14 13 15 102 103 CONECT 15 14 16 104 105 CONECT 16 18 66 15 17 CONECT 17 16 106 107 108 CONECT 18 16 19 11 109 CONECT 19 18 20 110 111 CONECT 20 21 19 112 CONECT 21 66 22 20 CONECT 22 23 21 113 29 CONECT 23 22 25 24 114 CONECT 24 23 115 116 117 CONECT 25 27 23 26 118 CONECT 26 25 119 120 121 CONECT 27 28 25 122 123 CONECT 28 29 27 124 125 CONECT 29 28 64 30 22 CONECT 30 29 32 31 CONECT 31 30 CONECT 32 33 30 CONECT 33 62 34 32 126 CONECT 34 35 33 CONECT 35 58 34 36 127 CONECT 36 35 37 128 129 CONECT 37 36 38 CONECT 38 56 39 37 130 CONECT 39 40 38 CONECT 40 43 39 41 131 CONECT 41 40 42 132 133 CONECT 42 41 134 CONECT 43 54 40 44 135 CONECT 44 43 45 CONECT 45 44 52 46 136 CONECT 46 45 47 CONECT 47 46 48 137 138 CONECT 48 52 47 50 49 CONECT 49 48 139 CONECT 50 48 51 140 141 CONECT 51 50 142 CONECT 52 53 48 45 143 CONECT 53 52 144 CONECT 54 56 43 55 145 CONECT 55 54 146 CONECT 56 38 54 57 147 CONECT 57 56 148 CONECT 58 60 35 59 149 CONECT 59 58 150 CONECT 60 62 58 61 151 CONECT 61 60 152 CONECT 62 33 60 63 153 CONECT 63 62 154 CONECT 64 65 29 155 156 CONECT 65 66 64 157 158 CONECT 66 21 65 16 67 CONECT 67 66 159 160 161 CONECT 68 8 13 69 70 CONECT 69 68 162 163 164 CONECT 70 68 165 166 167 CONECT 71 72 6 CONECT 72 73 71 168 169 CONECT 73 75 72 74 170 CONECT 74 73 171 CONECT 75 5 73 76 172 CONECT 76 75 77 CONECT 77 86 78 76 173 CONECT 78 79 77 CONECT 79 82 78 80 174 CONECT 80 81 79 175 176 CONECT 81 80 177 CONECT 82 84 79 83 178 CONECT 83 82 179 CONECT 84 86 82 85 180 CONECT 85 84 181 CONECT 86 77 84 87 182 CONECT 87 86 183 CONECT 88 1 CONECT 89 1 CONECT 90 1 CONECT 91 5 CONECT 92 6 CONECT 93 8 CONECT 94 9 CONECT 95 9 CONECT 96 10 CONECT 97 10 CONECT 98 12 CONECT 99 12 CONECT 100 12 CONECT 101 13 CONECT 102 14 CONECT 103 14 CONECT 104 15 CONECT 105 15 CONECT 106 17 CONECT 107 17 CONECT 108 17 CONECT 109 18 CONECT 110 19 CONECT 111 19 CONECT 112 20 CONECT 113 22 CONECT 114 23 CONECT 115 24 CONECT 116 24 CONECT 117 24 CONECT 118 25 CONECT 119 26 CONECT 120 26 CONECT 121 26 CONECT 122 27 CONECT 123 27 CONECT 124 28 CONECT 125 28 CONECT 126 33 CONECT 127 35 CONECT 128 36 CONECT 129 36 CONECT 130 38 CONECT 131 40 CONECT 132 41 CONECT 133 41 CONECT 134 42 CONECT 135 43 CONECT 136 45 CONECT 137 47 CONECT 138 47 CONECT 139 49 CONECT 140 50 CONECT 141 50 CONECT 142 51 CONECT 143 52 CONECT 144 53 CONECT 145 54 CONECT 146 55 CONECT 147 56 CONECT 148 57 CONECT 149 58 CONECT 150 59 CONECT 151 60 CONECT 152 61 CONECT 153 62 CONECT 154 63 CONECT 155 64 CONECT 156 64 CONECT 157 65 CONECT 158 65 CONECT 159 67 CONECT 160 67 CONECT 161 67 CONECT 162 69 CONECT 163 69 CONECT 164 69 CONECT 165 70 CONECT 166 70 CONECT 167 70 CONECT 168 72 CONECT 169 72 CONECT 170 73 CONECT 171 74 CONECT 172 75 CONECT 173 77 CONECT 174 79 CONECT 175 80 CONECT 176 80 CONECT 177 81 CONECT 178 82 CONECT 179 83 CONECT 180 84 CONECT 181 85 CONECT 182 86 CONECT 183 87 MASTER 0 0 0 0 0 0 0 0 183 0 384 0 END SMILES for NP0042809 (patrinoviloside B)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[H])C([H])([H])O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])=C4[C@]6([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]6(C(=O)O[C@]6([H])O[C@]([H])(C([H])([H])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]8([H])OC([H])([H])[C@](O[H])(C([H])([H])O[H])[C@@]8([H])O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C([H])([H])C([H])([H])[C@@]54C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])[C@]2([H])OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0042809 (patrinoviloside B)InChI=1S/C60H96O27/c1-25-11-16-59(54(75)87-51-43(72)40(69)38(67)32(83-51)22-78-49-44(73)41(70)46(31(20-62)82-49)86-53-48(74)60(76,23-63)24-79-53)18-17-57(7)28(36(59)26(25)2)9-10-34-56(6)14-13-35(55(4,5)33(56)12-15-58(34,57)8)84-52-47(80-27(3)64)45(29(65)21-77-52)85-50-42(71)39(68)37(66)30(19-61)81-50/h9,25-26,29-53,61-63,65-74,76H,10-24H2,1-8H3/t25-,26+,29-,30-,31-,32-,33+,34-,35+,36+,37-,38-,39+,40+,41-,42-,43-,44-,45+,46-,47-,48+,49-,50+,51+,52+,53+,56+,57-,58-,59+,60-/m1/s1 3D Structure for NP0042809 (patrinoviloside B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C60H96O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1249.4010 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1248.61390 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (1S,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5R)-3-(acetyloxy)-5-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (1S,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5R)-3-(acetyloxy)-5-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[H])C([H])([H])O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])=C4[C@]6([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]6(C(=O)O[C@]6([H])O[C@]([H])(C([H])([H])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]8([H])OC([H])([H])[C@](O[H])(C([H])([H])O[H])[C@@]8([H])O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C([H])([H])C([H])([H])[C@@]54C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])[C@]2([H])OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C60H96O27/c1-25-11-16-59(54(75)87-51-43(72)40(69)38(67)32(83-51)22-78-49-44(73)41(70)46(31(20-62)82-49)86-53-48(74)60(76,23-63)24-79-53)18-17-57(7)28(36(59)26(25)2)9-10-34-56(6)14-13-35(55(4,5)33(56)12-15-58(34,57)8)84-52-47(80-27(3)64)45(29(65)21-77-52)85-50-42(71)39(68)37(66)30(19-61)81-50/h9,25-26,29-53,61-63,65-74,76H,10-24H2,1-8H3/t25-,26+,29-,30-,31-,32-,33+,34-,35+,36+,37-,38-,39+,40+,41-,42-,43-,44-,45+,46-,47-,48+,49-,50+,51+,52+,53+,56+,57-,58-,59+,60-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | MFMVZGHPDNPBMU-LZDQLKLYSA-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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