Showing NP-Card for caseabalansin C (NP0043599)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:57:40 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:19:22 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043599 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | caseabalansin C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | caseabalansin C is found in Casearia balansae. It was first documented in 2013 (Wang, B., et al.). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043599 (caseabalansin C)Mrv1652306212102573D 74 76 0 0 0 0 999 V2000 3.3603 3.0140 -2.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3143 2.0812 -2.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2084 0.6743 -2.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2794 -0.1253 -2.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9170 0.1174 -1.6570 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8817 -0.1870 -2.7537 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4646 -0.6616 -2.2698 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2593 -1.1370 -3.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5486 -1.8619 -1.2789 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3001 -3.1009 -1.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8471 -2.2972 -0.7832 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8561 -1.1503 -0.5621 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7475 -1.5125 0.5005 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7131 -2.4898 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1290 0.1994 -0.2848 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0861 1.3110 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3648 2.3928 -0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7795 2.6369 -1.9919 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8516 3.0809 -2.8381 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4793 3.8137 -3.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6909 4.2180 -4.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3319 4.1041 -4.2271 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1508 1.3691 -2.5776 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2810 0.5716 -1.5644 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4029 1.1530 1.5673 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4770 2.4352 2.1833 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8693 2.3399 3.5488 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9573 3.7431 4.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3325 0.3830 2.1155 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3668 0.1539 1.0742 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6308 1.1854 1.1428 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7456 0.8864 1.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 2.1060 1.9821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0352 -0.2085 2.3150 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5595 4.0368 -2.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3683 2.8092 -2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2750 2.4033 -2.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2403 -1.1770 -2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2253 0.2378 -2.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5225 0.8097 -0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1386 -0.8029 -1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3117 -0.9473 -3.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7473 0.7016 -3.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2912 -1.4469 -3.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2556 -1.9870 -4.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2746 -0.3578 -4.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1201 -1.5277 -0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3984 -3.8386 -0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7743 -3.5928 -2.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3113 -2.8565 -2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2929 -3.0060 -1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 -2.8714 0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4631 -1.0212 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3698 -2.6586 0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2341 -3.4383 -0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3213 -2.1330 -0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9647 3.1957 -0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0258 3.4280 -1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3512 4.8240 -4.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3824 4.8165 -5.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2121 3.3282 -5.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9565 0.7390 -2.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5400 1.6617 -3.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4840 1.2849 -1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3475 0.6150 1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8462 1.8495 3.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1316 1.7613 4.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6812 4.3419 3.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9913 4.2526 4.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2583 3.7210 5.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0683 -0.8286 1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5073 1.8561 2.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9072 2.4562 0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0632 2.8882 2.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 12 11 1 0 0 0 0 5 3 1 0 0 0 0 17 18 1 0 0 0 0 3 2 1 0 0 0 0 18 23 1 0 0 0 0 2 1 2 3 0 0 0 23 24 1 0 0 0 0 3 4 2 3 0 0 0 15 16 1 0 0 0 0 24 64 1 1 0 0 0 16 17 2 0 0 0 0 9 10 1 0 0 0 0 11 9 1 0 0 0 0 25 26 1 0 0 0 0 12 13 1 0 0 0 0 26 27 1 0 0 0 0 9 7 1 0 0 0 0 27 28 1 0 0 0 0 16 25 1 0 0 0 0 18 19 1 0 0 0 0 7 24 1 0 0 0 0 19 20 1 0 0 0 0 15 30 1 1 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 25 29 1 0 0 0 0 30 31 1 0 0 0 0 30 29 1 0 0 0 0 31 32 1 0 0 0 0 24 15 1 0 0 0 0 32 33 1 0 0 0 0 7 6 1 6 0 0 0 32 34 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 6 5 1 0 0 0 0 7 8 1 0 0 0 0 12 53 1 6 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 9 47 1 1 0 0 0 17 57 1 0 0 0 0 18 58 1 1 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 25 65 1 6 0 0 0 30 71 1 1 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 2 37 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 M END 3D MOL for NP0043599 (caseabalansin C)RDKit 3D 74 76 0 0 0 0 0 0 0 0999 V2000 3.3603 3.0140 -2.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3143 2.0812 -2.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2084 0.6743 -2.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2794 -0.1253 -2.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9170 0.1174 -1.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8817 -0.1870 -2.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4646 -0.6616 -2.2698 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2593 -1.1370 -3.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5486 -1.8619 -1.2789 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3001 -3.1009 -1.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8471 -2.2972 -0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8561 -1.1503 -0.5621 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7475 -1.5125 0.5005 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7131 -2.4898 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1290 0.1994 -0.2848 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0861 1.3110 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3648 2.3928 -0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7795 2.6369 -1.9919 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8516 3.0809 -2.8381 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4793 3.8137 -3.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6909 4.2180 -4.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3319 4.1041 -4.2271 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1508 1.3691 -2.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2810 0.5716 -1.5644 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4029 1.1530 1.5673 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4770 2.4352 2.1833 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8693 2.3399 3.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9573 3.7431 4.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3325 0.3830 2.1155 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3668 0.1539 1.0742 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6308 1.1854 1.1428 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7456 0.8864 1.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 2.1060 1.9821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0352 -0.2085 2.3150 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5595 4.0368 -2.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3683 2.8092 -2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2750 2.4033 -2.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2403 -1.1770 -2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2253 0.2378 -2.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5225 0.8097 -0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1386 -0.8029 -1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3117 -0.9473 -3.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7473 0.7016 -3.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2912 -1.4469 -3.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2556 -1.9870 -4.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2746 -0.3578 -4.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1201 -1.5277 -0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3984 -3.8386 -0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7743 -3.5928 -2.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3113 -2.8565 -2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2929 -3.0060 -1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 -2.8714 0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4631 -1.0212 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3698 -2.6586 0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2341 -3.4383 -0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3213 -2.1330 -0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9647 3.1957 -0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0258 3.4280 -1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3512 4.8240 -4.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3824 4.8165 -5.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2121 3.3282 -5.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9565 0.7390 -2.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5400 1.6617 -3.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4840 1.2849 -1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3475 0.6150 1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8462 1.8495 3.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1316 1.7613 4.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6812 4.3419 3.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9913 4.2526 4.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2583 3.7210 5.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0683 -0.8286 1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5073 1.8561 2.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9072 2.4562 0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0632 2.8882 2.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 12 11 1 0 5 3 1 0 17 18 1 0 3 2 1 0 18 23 1 0 2 1 2 3 23 24 1 0 3 4 2 3 15 16 1 0 24 64 1 1 16 17 2 0 9 10 1 0 11 9 1 0 25 26 1 0 12 13 1 0 26 27 1 0 9 7 1 0 27 28 1 0 16 25 1 0 18 19 1 0 7 24 1 0 19 20 1 0 15 30 1 1 20 21 1 0 20 22 2 0 25 29 1 0 30 31 1 0 30 29 1 0 31 32 1 0 24 15 1 0 32 33 1 0 7 6 1 6 32 34 2 0 12 15 1 0 13 14 1 0 6 5 1 0 7 8 1 0 12 53 1 6 11 51 1 0 11 52 1 0 9 47 1 1 17 57 1 0 18 58 1 1 23 62 1 0 23 63 1 0 25 65 1 6 30 71 1 1 6 42 1 0 6 43 1 0 5 40 1 0 5 41 1 0 2 37 1 0 1 35 1 0 1 36 1 0 4 38 1 0 4 39 1 0 10 48 1 0 10 49 1 0 10 50 1 0 27 66 1 0 27 67 1 0 28 68 1 0 28 69 1 0 28 70 1 0 21 59 1 0 21 60 1 0 21 61 1 0 33 72 1 0 33 73 1 0 33 74 1 0 14 54 1 0 14 55 1 0 14 56 1 0 8 44 1 0 8 45 1 0 8 46 1 0 M END 3D SDF for NP0043599 (caseabalansin C)Mrv1652306212102573D 74 76 0 0 0 0 999 V2000 3.3603 3.0140 -2.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3143 2.0812 -2.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2084 0.6743 -2.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2794 -0.1253 -2.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9170 0.1174 -1.6570 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8817 -0.1870 -2.7537 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4646 -0.6616 -2.2698 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2593 -1.1370 -3.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5486 -1.8619 -1.2789 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3001 -3.1009 -1.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8471 -2.2972 -0.7832 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8561 -1.1503 -0.5621 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7475 -1.5125 0.5005 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7131 -2.4898 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1290 0.1994 -0.2848 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0861 1.3110 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3648 2.3928 -0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7795 2.6369 -1.9919 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8516 3.0809 -2.8381 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4793 3.8137 -3.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6909 4.2180 -4.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3319 4.1041 -4.2271 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1508 1.3691 -2.5776 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2810 0.5716 -1.5644 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4029 1.1530 1.5673 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4770 2.4352 2.1833 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8693 2.3399 3.5488 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9573 3.7431 4.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3325 0.3830 2.1155 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3668 0.1539 1.0742 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6308 1.1854 1.1428 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7456 0.8864 1.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 2.1060 1.9821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0352 -0.2085 2.3150 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5595 4.0368 -2.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3683 2.8092 -2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2750 2.4033 -2.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2403 -1.1770 -2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2253 0.2378 -2.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5225 0.8097 -0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1386 -0.8029 -1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3117 -0.9473 -3.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7473 0.7016 -3.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2912 -1.4469 -3.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2556 -1.9870 -4.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2746 -0.3578 -4.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1201 -1.5277 -0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3984 -3.8386 -0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7743 -3.5928 -2.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3113 -2.8565 -2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2929 -3.0060 -1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 -2.8714 0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4631 -1.0212 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3698 -2.6586 0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2341 -3.4383 -0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3213 -2.1330 -0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9647 3.1957 -0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0258 3.4280 -1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3512 4.8240 -4.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3824 4.8165 -5.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2121 3.3282 -5.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9565 0.7390 -2.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5400 1.6617 -3.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4840 1.2849 -1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3475 0.6150 1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8462 1.8495 3.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1316 1.7613 4.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6812 4.3419 3.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9913 4.2526 4.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2583 3.7210 5.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0683 -0.8286 1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5073 1.8561 2.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9072 2.4562 0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0632 2.8882 2.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 12 11 1 0 0 0 0 5 3 1 0 0 0 0 17 18 1 0 0 0 0 3 2 1 0 0 0 0 18 23 1 0 0 0 0 2 1 2 3 0 0 0 23 24 1 0 0 0 0 3 4 2 3 0 0 0 15 16 1 0 0 0 0 24 64 1 1 0 0 0 16 17 2 0 0 0 0 9 10 1 0 0 0 0 11 9 1 0 0 0 0 25 26 1 0 0 0 0 12 13 1 0 0 0 0 26 27 1 0 0 0 0 9 7 1 0 0 0 0 27 28 1 0 0 0 0 16 25 1 0 0 0 0 18 19 1 0 0 0 0 7 24 1 0 0 0 0 19 20 1 0 0 0 0 15 30 1 1 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 25 29 1 0 0 0 0 30 31 1 0 0 0 0 30 29 1 0 0 0 0 31 32 1 0 0 0 0 24 15 1 0 0 0 0 32 33 1 0 0 0 0 7 6 1 6 0 0 0 32 34 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 6 5 1 0 0 0 0 7 8 1 0 0 0 0 12 53 1 6 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 9 47 1 1 0 0 0 17 57 1 0 0 0 0 18 58 1 1 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 25 65 1 6 0 0 0 30 71 1 1 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 2 37 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 M END > <DATABASE_ID> NP0043599 > <DATABASE_NAME> NP-MRD > <SMILES> [H]C([H])=C([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])[C@]23C(=C([H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]12[H])[C@]([H])(OC([H])([H])C([H])([H])[H])O[C@]3([H])OC(=O)C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C27H40O7/c1-9-16(3)11-12-26(7)17(4)13-23(30-8)27-21(14-20(15-22(26)27)32-18(5)28)24(31-10-2)34-25(27)33-19(6)29/h9,14,17,20,22-25H,1,3,10-13,15H2,2,4-8H3/t17-,20+,22-,23-,24-,25+,26+,27+/m1/s1 > <INCHI_KEY> TWFKTSOJWWQSLG-SWLPOPTASA-N > <FORMULA> C27H40O7 > <MOLECULAR_WEIGHT> 476.61 > <EXACT_MASS> 476.277403628 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 74 > <JCHEM_AVERAGE_POLARIZABILITY> 53.072641311888596 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,3R,5R,6aR,7S,8R,10R,10aR)-5-(acetyloxy)-3-ethoxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-1-yl acetate > <ALOGPS_LOGP> 4.32 > <JCHEM_LOGP> 4.071496640999998 > <ALOGPS_LOGS> -5.35 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -3.8300710640955775 > <JCHEM_POLAR_SURFACE_AREA> 80.29000000000002 > <JCHEM_REFRACTIVITY> 128.0073 > <JCHEM_ROTATABLE_BOND_COUNT> 11 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.12e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,3R,5R,6aR,7S,8R,10R,10aR)-5-(acetyloxy)-3-ethoxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1H,3H,5H,6H,6aH,8H,9H,10H-naphtho[1,8a-c]furan-1-yl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043599 (caseabalansin C)RDKit 3D 74 76 0 0 0 0 0 0 0 0999 V2000 3.3603 3.0140 -2.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3143 2.0812 -2.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2084 0.6743 -2.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2794 -0.1253 -2.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9170 0.1174 -1.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8817 -0.1870 -2.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4646 -0.6616 -2.2698 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2593 -1.1370 -3.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5486 -1.8619 -1.2789 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3001 -3.1009 -1.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8471 -2.2972 -0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8561 -1.1503 -0.5621 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7475 -1.5125 0.5005 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7131 -2.4898 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1290 0.1994 -0.2848 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0861 1.3110 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3648 2.3928 -0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7795 2.6369 -1.9919 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8516 3.0809 -2.8381 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4793 3.8137 -3.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6909 4.2180 -4.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3319 4.1041 -4.2271 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1508 1.3691 -2.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2810 0.5716 -1.5644 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4029 1.1530 1.5673 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4770 2.4352 2.1833 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8693 2.3399 3.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9573 3.7431 4.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3325 0.3830 2.1155 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3668 0.1539 1.0742 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6308 1.1854 1.1428 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7456 0.8864 1.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 2.1060 1.9821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0352 -0.2085 2.3150 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5595 4.0368 -2.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3683 2.8092 -2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2750 2.4033 -2.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2403 -1.1770 -2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2253 0.2378 -2.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5225 0.8097 -0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1386 -0.8029 -1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3117 -0.9473 -3.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7473 0.7016 -3.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2912 -1.4469 -3.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2556 -1.9870 -4.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2746 -0.3578 -4.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1201 -1.5277 -0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3984 -3.8386 -0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7743 -3.5928 -2.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3113 -2.8565 -2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2929 -3.0060 -1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 -2.8714 0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4631 -1.0212 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3698 -2.6586 0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2341 -3.4383 -0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3213 -2.1330 -0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9647 3.1957 -0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0258 3.4280 -1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3512 4.8240 -4.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3824 4.8165 -5.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2121 3.3282 -5.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9565 0.7390 -2.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5400 1.6617 -3.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4840 1.2849 -1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3475 0.6150 1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8462 1.8495 3.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1316 1.7613 4.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6812 4.3419 3.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9913 4.2526 4.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2583 3.7210 5.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0683 -0.8286 1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5073 1.8561 2.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9072 2.4562 0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0632 2.8882 2.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 12 11 1 0 5 3 1 0 17 18 1 0 3 2 1 0 18 23 1 0 2 1 2 3 23 24 1 0 3 4 2 3 15 16 1 0 24 64 1 1 16 17 2 0 9 10 1 0 11 9 1 0 25 26 1 0 12 13 1 0 26 27 1 0 9 7 1 0 27 28 1 0 16 25 1 0 18 19 1 0 7 24 1 0 19 20 1 0 15 30 1 1 20 21 1 0 20 22 2 0 25 29 1 0 30 31 1 0 30 29 1 0 31 32 1 0 24 15 1 0 32 33 1 0 7 6 1 6 32 34 2 0 12 15 1 0 13 14 1 0 6 5 1 0 7 8 1 0 12 53 1 6 11 51 1 0 11 52 1 0 9 47 1 1 17 57 1 0 18 58 1 1 23 62 1 0 23 63 1 0 25 65 1 6 30 71 1 1 6 42 1 0 6 43 1 0 5 40 1 0 5 41 1 0 2 37 1 0 1 35 1 0 1 36 1 0 4 38 1 0 4 39 1 0 10 48 1 0 10 49 1 0 10 50 1 0 27 66 1 0 27 67 1 0 28 68 1 0 28 69 1 0 28 70 1 0 21 59 1 0 21 60 1 0 21 61 1 0 33 72 1 0 33 73 1 0 33 74 1 0 14 54 1 0 14 55 1 0 14 56 1 0 8 44 1 0 8 45 1 0 8 46 1 0 M END PDB for NP0043599 (caseabalansin C)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 3.360 3.014 -2.471 0.00 0.00 C+0 HETATM 2 C UNK 0 4.314 2.081 -2.584 0.00 0.00 C+0 HETATM 3 C UNK 0 4.208 0.674 -2.224 0.00 0.00 C+0 HETATM 4 C UNK 0 5.279 -0.125 -2.370 0.00 0.00 C+0 HETATM 5 C UNK 0 2.917 0.117 -1.657 0.00 0.00 C+0 HETATM 6 C UNK 0 1.882 -0.187 -2.754 0.00 0.00 C+0 HETATM 7 C UNK 0 0.465 -0.662 -2.270 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.259 -1.137 -3.567 0.00 0.00 C+0 HETATM 9 C UNK 0 0.549 -1.862 -1.279 0.00 0.00 C+0 HETATM 10 C UNK 0 1.300 -3.101 -1.791 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.847 -2.297 -0.783 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.856 -1.150 -0.562 0.00 0.00 C+0 HETATM 13 O UNK 0 -2.748 -1.513 0.500 0.00 0.00 O+0 HETATM 14 C UNK 0 -3.713 -2.490 0.132 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.129 0.199 -0.285 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.086 1.311 0.106 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.365 2.393 -0.641 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.780 2.637 -1.992 0.00 0.00 C+0 HETATM 19 O UNK 0 -2.852 3.081 -2.838 0.00 0.00 O+0 HETATM 20 C UNK 0 -2.479 3.814 -3.921 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.691 4.218 -4.704 0.00 0.00 C+0 HETATM 22 O UNK 0 -1.332 4.104 -4.227 0.00 0.00 O+0 HETATM 23 C UNK 0 -1.151 1.369 -2.578 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.281 0.572 -1.564 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.403 1.153 1.567 0.00 0.00 C+0 HETATM 26 O UNK 0 -2.477 2.435 2.183 0.00 0.00 O+0 HETATM 27 C UNK 0 -2.869 2.340 3.549 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.957 3.743 4.116 0.00 0.00 C+0 HETATM 29 O UNK 0 -1.333 0.383 2.115 0.00 0.00 O+0 HETATM 30 C UNK 0 -0.367 0.154 1.074 0.00 0.00 C+0 HETATM 31 O UNK 0 0.631 1.185 1.143 0.00 0.00 O+0 HETATM 32 C UNK 0 1.746 0.886 1.855 0.00 0.00 C+0 HETATM 33 C UNK 0 2.607 2.106 1.982 0.00 0.00 C+0 HETATM 34 O UNK 0 2.035 -0.209 2.315 0.00 0.00 O+0 HETATM 35 H UNK 0 3.559 4.037 -2.778 0.00 0.00 H+0 HETATM 36 H UNK 0 2.368 2.809 -2.087 0.00 0.00 H+0 HETATM 37 H UNK 0 5.275 2.403 -2.987 0.00 0.00 H+0 HETATM 38 H UNK 0 5.240 -1.177 -2.102 0.00 0.00 H+0 HETATM 39 H UNK 0 6.225 0.238 -2.760 0.00 0.00 H+0 HETATM 40 H UNK 0 2.523 0.810 -0.911 0.00 0.00 H+0 HETATM 41 H UNK 0 3.139 -0.803 -1.103 0.00 0.00 H+0 HETATM 42 H UNK 0 2.312 -0.947 -3.420 0.00 0.00 H+0 HETATM 43 H UNK 0 1.747 0.702 -3.385 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.291 -1.447 -3.383 0.00 0.00 H+0 HETATM 45 H UNK 0 0.256 -1.987 -4.027 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.275 -0.358 -4.337 0.00 0.00 H+0 HETATM 47 H UNK 0 1.120 -1.528 -0.407 0.00 0.00 H+0 HETATM 48 H UNK 0 1.398 -3.839 -0.986 0.00 0.00 H+0 HETATM 49 H UNK 0 0.774 -3.593 -2.615 0.00 0.00 H+0 HETATM 50 H UNK 0 2.311 -2.857 -2.127 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.293 -3.006 -1.494 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.723 -2.871 0.145 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.463 -1.021 -1.467 0.00 0.00 H+0 HETATM 54 H UNK 0 -4.370 -2.659 0.990 0.00 0.00 H+0 HETATM 55 H UNK 0 -3.234 -3.438 -0.125 0.00 0.00 H+0 HETATM 56 H UNK 0 -4.321 -2.133 -0.705 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.965 3.196 -0.217 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.026 3.428 -1.885 0.00 0.00 H+0 HETATM 59 H UNK 0 -4.351 4.824 -4.079 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.382 4.816 -5.566 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.212 3.328 -5.066 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.956 0.739 -2.975 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.540 1.662 -3.440 0.00 0.00 H+0 HETATM 64 H UNK 0 0.484 1.285 -1.242 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.348 0.615 1.704 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.846 1.849 3.623 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.132 1.761 4.115 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.681 4.342 3.553 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.991 4.253 4.035 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.258 3.721 5.167 0.00 0.00 H+0 HETATM 71 H UNK 0 0.068 -0.829 1.268 0.00 0.00 H+0 HETATM 72 H UNK 0 3.507 1.856 2.551 0.00 0.00 H+0 HETATM 73 H UNK 0 2.907 2.456 0.992 0.00 0.00 H+0 HETATM 74 H UNK 0 2.063 2.888 2.518 0.00 0.00 H+0 CONECT 1 2 35 36 CONECT 2 3 1 37 CONECT 3 5 2 4 CONECT 4 3 38 39 CONECT 5 3 6 40 41 CONECT 6 7 5 42 43 CONECT 7 9 24 6 8 CONECT 8 7 44 45 46 CONECT 9 10 11 7 47 CONECT 10 9 48 49 50 CONECT 11 12 9 51 52 CONECT 12 11 13 15 53 CONECT 13 12 14 CONECT 14 13 54 55 56 CONECT 15 16 30 24 12 CONECT 16 15 17 25 CONECT 17 18 16 57 CONECT 18 17 23 19 58 CONECT 19 18 20 CONECT 20 19 21 22 CONECT 21 20 59 60 61 CONECT 22 20 CONECT 23 18 24 62 63 CONECT 24 23 64 7 15 CONECT 25 26 16 29 65 CONECT 26 25 27 CONECT 27 26 28 66 67 CONECT 28 27 68 69 70 CONECT 29 25 30 CONECT 30 15 31 29 71 CONECT 31 30 32 CONECT 32 31 33 34 CONECT 33 32 72 73 74 CONECT 34 32 CONECT 35 1 CONECT 36 1 CONECT 37 2 CONECT 38 4 CONECT 39 4 CONECT 40 5 CONECT 41 5 CONECT 42 6 CONECT 43 6 CONECT 44 8 CONECT 45 8 CONECT 46 8 CONECT 47 9 CONECT 48 10 CONECT 49 10 CONECT 50 10 CONECT 51 11 CONECT 52 11 CONECT 53 12 CONECT 54 14 CONECT 55 14 CONECT 56 14 CONECT 57 17 CONECT 58 18 CONECT 59 21 CONECT 60 21 CONECT 61 21 CONECT 62 23 CONECT 63 23 CONECT 64 24 CONECT 65 25 CONECT 66 27 CONECT 67 27 CONECT 68 28 CONECT 69 28 CONECT 70 28 CONECT 71 30 CONECT 72 33 CONECT 73 33 CONECT 74 33 MASTER 0 0 0 0 0 0 0 0 74 0 152 0 END SMILES for NP0043599 (caseabalansin C)[H]C([H])=C([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])[C@]23C(=C([H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]12[H])[C@]([H])(OC([H])([H])C([H])([H])[H])O[C@]3([H])OC(=O)C([H])([H])[H] INCHI for NP0043599 (caseabalansin C)InChI=1S/C27H40O7/c1-9-16(3)11-12-26(7)17(4)13-23(30-8)27-21(14-20(15-22(26)27)32-18(5)28)24(31-10-2)34-25(27)33-19(6)29/h9,14,17,20,22-25H,1,3,10-13,15H2,2,4-8H3/t17-,20+,22-,23-,24-,25+,26+,27+/m1/s1 3D Structure for NP0043599 (caseabalansin C) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C27H40O7 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 476.6100 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 476.27740 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,3R,5R,6aR,7S,8R,10R,10aR)-5-(acetyloxy)-3-ethoxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-1-yl acetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,3R,5R,6aR,7S,8R,10R,10aR)-5-(acetyloxy)-3-ethoxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1H,3H,5H,6H,6aH,8H,9H,10H-naphtho[1,8a-c]furan-1-yl acetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]C([H])=C([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])[C@]23C(=C([H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]12[H])[C@]([H])(OC([H])([H])C([H])([H])[H])O[C@]3([H])OC(=O)C([H])([H])[H] | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C27H40O7/c1-9-16(3)11-12-26(7)17(4)13-23(30-8)27-21(14-20(15-22(26)27)32-18(5)28)24(31-10-2)34-25(27)33-19(6)29/h9,14,17,20,22-25H,1,3,10-13,15H2,2,4-8H3/t17-,20+,22-,23-,24-,25+,26+,27+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | TWFKTSOJWWQSLG-SWLPOPTASA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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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