Showing NP-Card for Steffimycin D (NP0010915)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 20:42:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:07:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0010915 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Steffimycin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Steffimycin D is found in Streptomyces. It was first documented in 1990 (PMID: 2272923). Based on a literature review very few articles have been published on 10-[(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy]-1,8,11-trihydroxy-3,9-dimethoxy-8-methyl-5,7,8,9,10,12-hexahydrotetracene-5,12-dione (PMID: 34383398) (PMID: 34383397) (PMID: 34383396) (PMID: 34384147). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0010915 (Steffimycin D)Mrv1652306242107423D 72 76 0 0 0 0 999 V2000 9.2860 2.7586 0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4726 1.6658 0.2604 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0767 1.6308 0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3790 2.6870 0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9930 2.6548 1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3504 3.7506 1.6150 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3056 1.5064 0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0224 0.4175 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3855 0.4967 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3821 -0.8325 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0249 -1.8072 -0.6022 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9226 -0.9153 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 -2.0719 -0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9116 -2.1926 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1301 -1.1871 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8019 0.0001 0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0691 1.0100 1.1436 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1838 0.1277 0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8693 1.3695 0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 2.3074 1.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3323 -1.2625 0.4578 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0102 -0.6559 -0.6287 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7236 0.4526 -0.2667 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1491 1.5487 -0.9606 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7262 2.7488 -0.6470 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1820 3.5046 -1.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8583 2.7079 0.3184 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4168 2.6414 1.6576 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8578 1.5949 0.0223 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3195 1.1559 1.2761 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1731 0.4599 -0.7086 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1785 0.6237 -2.0797 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8466 -0.3325 -2.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8649 -2.6772 0.6344 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9180 -3.0080 0.0364 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9646 -3.3360 -0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 -3.7208 0.5272 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3930 -5.0736 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0265 -3.8336 1.7015 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2096 -3.4490 -0.5776 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4449 3.3812 -0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3299 2.4331 0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8659 3.4363 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8708 3.6102 1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4211 3.8820 1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9556 -0.3560 -0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8654 -2.8848 -0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0659 1.8872 1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5822 -0.6241 1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6127 0.6046 0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9196 3.3811 -0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0227 4.5903 -1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2865 3.3751 -1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7052 3.1267 -2.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3921 3.6885 0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1213 2.9229 2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7093 2.0243 -0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5962 0.7471 1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7272 -0.4519 -0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9398 -0.3956 -2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8867 0.0402 -3.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3707 -1.3192 -2.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0751 -2.7141 1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9977 -3.3723 -1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2568 -4.4327 -0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9532 -2.8288 -0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3175 -5.2023 0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7175 -5.9120 0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5835 -5.2163 -0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7029 -3.1693 1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2159 -3.4425 -1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -4.2745 -0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 21 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 1 0 0 0 37 40 1 0 0 0 0 9 3 1 0 0 0 0 18 12 1 0 0 0 0 31 23 1 0 0 0 0 19 7 1 0 0 0 0 40 14 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 4 44 1 0 0 0 0 6 45 1 0 0 0 0 9 46 1 0 0 0 0 13 47 1 0 0 0 0 17 48 1 0 0 0 0 21 49 1 1 0 0 0 23 50 1 1 0 0 0 25 51 1 1 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 1 0 0 0 28 56 1 0 0 0 0 29 57 1 6 0 0 0 30 58 1 0 0 0 0 31 59 1 6 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 1 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 M END 3D MOL for NP0010915 (Steffimycin D)RDKit 3D 72 76 0 0 0 0 0 0 0 0999 V2000 9.2860 2.7586 0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4726 1.6658 0.2604 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0767 1.6308 0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3790 2.6870 0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9930 2.6548 1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3504 3.7506 1.6150 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3056 1.5064 0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0224 0.4175 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3855 0.4967 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3821 -0.8325 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0249 -1.8072 -0.6022 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9226 -0.9153 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 -2.0719 -0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9116 -2.1926 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1301 -1.1871 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8019 0.0001 0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0691 1.0100 1.1436 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1838 0.1277 0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8693 1.3695 0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 2.3074 1.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3323 -1.2625 0.4578 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0102 -0.6559 -0.6287 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7236 0.4526 -0.2667 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1491 1.5487 -0.9606 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7262 2.7488 -0.6470 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1820 3.5046 -1.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8583 2.7079 0.3184 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4168 2.6414 1.6576 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8578 1.5949 0.0223 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3195 1.1559 1.2761 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1731 0.4599 -0.7086 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1785 0.6237 -2.0797 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8466 -0.3325 -2.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8649 -2.6772 0.6344 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9180 -3.0080 0.0364 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9646 -3.3360 -0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 -3.7208 0.5272 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3930 -5.0736 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0265 -3.8336 1.7015 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2096 -3.4490 -0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4449 3.3812 -0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3299 2.4331 0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8659 3.4363 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8708 3.6102 1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4211 3.8820 1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9556 -0.3560 -0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8654 -2.8848 -0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0659 1.8872 1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5822 -0.6241 1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6127 0.6046 0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9196 3.3811 -0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0227 4.5903 -1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2865 3.3751 -1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7052 3.1267 -2.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3921 3.6885 0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1213 2.9229 2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7093 2.0243 -0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5962 0.7471 1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7272 -0.4519 -0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9398 -0.3956 -2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8867 0.0402 -3.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3707 -1.3192 -2.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0751 -2.7141 1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9977 -3.3723 -1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2568 -4.4327 -0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9532 -2.8288 -0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3175 -5.2023 0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7175 -5.9120 0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5835 -5.2163 -0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7029 -3.1693 1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2159 -3.4425 -1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -4.2745 -0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 2 0 15 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 1 0 21 34 1 0 34 35 1 0 35 36 1 0 34 37 1 0 37 38 1 0 37 39 1 1 37 40 1 0 9 3 1 0 18 12 1 0 31 23 1 0 19 7 1 0 40 14 1 0 1 41 1 0 1 42 1 0 1 43 1 0 4 44 1 0 6 45 1 0 9 46 1 0 13 47 1 0 17 48 1 0 21 49 1 1 23 50 1 1 25 51 1 1 26 52 1 0 26 53 1 0 26 54 1 0 27 55 1 1 28 56 1 0 29 57 1 6 30 58 1 0 31 59 1 6 33 60 1 0 33 61 1 0 33 62 1 0 34 63 1 1 36 64 1 0 36 65 1 0 36 66 1 0 38 67 1 0 38 68 1 0 38 69 1 0 39 70 1 0 40 71 1 0 40 72 1 0 M END 3D SDF for NP0010915 (Steffimycin D)Mrv1652306242107423D 72 76 0 0 0 0 999 V2000 9.2860 2.7586 0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4726 1.6658 0.2604 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0767 1.6308 0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3790 2.6870 0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9930 2.6548 1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3504 3.7506 1.6150 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3056 1.5064 0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0224 0.4175 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3855 0.4967 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3821 -0.8325 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0249 -1.8072 -0.6022 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9226 -0.9153 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 -2.0719 -0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9116 -2.1926 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1301 -1.1871 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8019 0.0001 0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0691 1.0100 1.1436 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1838 0.1277 0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8693 1.3695 0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 2.3074 1.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3323 -1.2625 0.4578 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0102 -0.6559 -0.6287 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7236 0.4526 -0.2667 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1491 1.5487 -0.9606 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7262 2.7488 -0.6470 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1820 3.5046 -1.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8583 2.7079 0.3184 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4168 2.6414 1.6576 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8578 1.5949 0.0223 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3195 1.1559 1.2761 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1731 0.4599 -0.7086 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1785 0.6237 -2.0797 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8466 -0.3325 -2.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8649 -2.6772 0.6344 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9180 -3.0080 0.0364 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9646 -3.3360 -0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 -3.7208 0.5272 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3930 -5.0736 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0265 -3.8336 1.7015 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2096 -3.4490 -0.5776 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4449 3.3812 -0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3299 2.4331 0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8659 3.4363 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8708 3.6102 1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4211 3.8820 1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9556 -0.3560 -0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8654 -2.8848 -0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0659 1.8872 1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5822 -0.6241 1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6127 0.6046 0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9196 3.3811 -0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0227 4.5903 -1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2865 3.3751 -1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7052 3.1267 -2.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3921 3.6885 0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1213 2.9229 2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7093 2.0243 -0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5962 0.7471 1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7272 -0.4519 -0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9398 -0.3956 -2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8867 0.0402 -3.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3707 -1.3192 -2.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0751 -2.7141 1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9977 -3.3723 -1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2568 -4.4327 -0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9532 -2.8288 -0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3175 -5.2023 0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7175 -5.9120 0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5835 -5.2163 -0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7029 -3.1693 1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2159 -3.4425 -1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -4.2745 -0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 21 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 1 0 0 0 37 40 1 0 0 0 0 9 3 1 0 0 0 0 18 12 1 0 0 0 0 31 23 1 0 0 0 0 19 7 1 0 0 0 0 40 14 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 4 44 1 0 0 0 0 6 45 1 0 0 0 0 9 46 1 0 0 0 0 13 47 1 0 0 0 0 17 48 1 0 0 0 0 21 49 1 1 0 0 0 23 50 1 1 0 0 0 25 51 1 1 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 1 0 0 0 28 56 1 0 0 0 0 29 57 1 6 0 0 0 30 58 1 0 0 0 0 31 59 1 6 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 1 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 M END > <DATABASE_ID> NP0010915 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C2C(=O)C3=C(O[H])C4=C(C([H])=C3C(=O)C2=C([H])C(OC([H])([H])[H])=C1[H])C([H])([H])[C@](O[H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]4([H])O[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])OC([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C28H32O12/c1-10-19(30)23(34)25(37-4)27(39-10)40-24-16-11(9-28(2,35)26(24)38-5)6-13-18(21(16)32)22(33)17-14(20(13)31)7-12(36-3)8-15(17)29/h6-8,10,19,23-27,29-30,32,34-35H,9H2,1-5H3/t10-,19-,23-,24+,25+,26+,27+,28+/m0/s1 > <INCHI_KEY> FAXXYXLNSNAHOO-UHFFFAOYSA-N > <FORMULA> C28H32O12 > <MOLECULAR_WEIGHT> 560.552 > <EXACT_MASS> 560.18937647 > <JCHEM_ACCEPTOR_COUNT> 12 > <JCHEM_ATOM_COUNT> 72 > <JCHEM_AVERAGE_POLARIZABILITY> 57.26472606093345 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (8R,9R,10R)-10-{[(2R,3R,4S,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-1,8,11-trihydroxy-3,9-dimethoxy-8-methyl-5,7,8,9,10,12-hexahydrotetracene-5,12-dione > <ALOGPS_LOGP> 1.91 > <JCHEM_LOGP> 2.368444087333332 > <ALOGPS_LOGS> -2.92 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 8.321783418057521 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.610136302196035 > <JCHEM_PKA_STRONGEST_BASIC> -3.334985335610381 > <JCHEM_POLAR_SURFACE_AREA> 181.44 > <JCHEM_REFRACTIVITY> 138.3069 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.73e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (8R,9R,10R)-10-{[(2R,3R,4S,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-1,8,11-trihydroxy-3,9-dimethoxy-8-methyl-9,10-dihydro-7H-tetracene-5,12-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0010915 (Steffimycin D)RDKit 3D 72 76 0 0 0 0 0 0 0 0999 V2000 9.2860 2.7586 0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4726 1.6658 0.2604 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0767 1.6308 0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3790 2.6870 0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9930 2.6548 1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3504 3.7506 1.6150 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3056 1.5064 0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0224 0.4175 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3855 0.4967 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3821 -0.8325 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0249 -1.8072 -0.6022 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9226 -0.9153 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 -2.0719 -0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9116 -2.1926 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1301 -1.1871 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8019 0.0001 0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0691 1.0100 1.1436 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1838 0.1277 0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8693 1.3695 0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 2.3074 1.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3323 -1.2625 0.4578 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0102 -0.6559 -0.6287 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7236 0.4526 -0.2667 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1491 1.5487 -0.9606 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7262 2.7488 -0.6470 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1820 3.5046 -1.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8583 2.7079 0.3184 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4168 2.6414 1.6576 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8578 1.5949 0.0223 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3195 1.1559 1.2761 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1731 0.4599 -0.7086 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1785 0.6237 -2.0797 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8466 -0.3325 -2.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8649 -2.6772 0.6344 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9180 -3.0080 0.0364 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9646 -3.3360 -0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 -3.7208 0.5272 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3930 -5.0736 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0265 -3.8336 1.7015 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2096 -3.4490 -0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4449 3.3812 -0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3299 2.4331 0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8659 3.4363 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8708 3.6102 1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4211 3.8820 1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9556 -0.3560 -0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8654 -2.8848 -0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0659 1.8872 1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5822 -0.6241 1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6127 0.6046 0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9196 3.3811 -0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0227 4.5903 -1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2865 3.3751 -1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7052 3.1267 -2.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3921 3.6885 0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1213 2.9229 2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7093 2.0243 -0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5962 0.7471 1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7272 -0.4519 -0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9398 -0.3956 -2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8867 0.0402 -3.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3707 -1.3192 -2.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0751 -2.7141 1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9977 -3.3723 -1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2568 -4.4327 -0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9532 -2.8288 -0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3175 -5.2023 0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7175 -5.9120 0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5835 -5.2163 -0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7029 -3.1693 1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2159 -3.4425 -1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -4.2745 -0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 2 0 15 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 1 0 21 34 1 0 34 35 1 0 35 36 1 0 34 37 1 0 37 38 1 0 37 39 1 1 37 40 1 0 9 3 1 0 18 12 1 0 31 23 1 0 19 7 1 0 40 14 1 0 1 41 1 0 1 42 1 0 1 43 1 0 4 44 1 0 6 45 1 0 9 46 1 0 13 47 1 0 17 48 1 0 21 49 1 1 23 50 1 1 25 51 1 1 26 52 1 0 26 53 1 0 26 54 1 0 27 55 1 1 28 56 1 0 29 57 1 6 30 58 1 0 31 59 1 6 33 60 1 0 33 61 1 0 33 62 1 0 34 63 1 1 36 64 1 0 36 65 1 0 36 66 1 0 38 67 1 0 38 68 1 0 38 69 1 0 39 70 1 0 40 71 1 0 40 72 1 0 M END PDB for NP0010915 (Steffimycin D)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 9.286 2.759 0.569 0.00 0.00 C+0 HETATM 2 O UNK 0 8.473 1.666 0.260 0.00 0.00 O+0 HETATM 3 C UNK 0 7.077 1.631 0.436 0.00 0.00 C+0 HETATM 4 C UNK 0 6.379 2.687 0.934 0.00 0.00 C+0 HETATM 5 C UNK 0 4.993 2.655 1.109 0.00 0.00 C+0 HETATM 6 O UNK 0 4.350 3.751 1.615 0.00 0.00 O+0 HETATM 7 C UNK 0 4.306 1.506 0.764 0.00 0.00 C+0 HETATM 8 C UNK 0 5.022 0.418 0.250 0.00 0.00 C+0 HETATM 9 C UNK 0 6.386 0.497 0.096 0.00 0.00 C+0 HETATM 10 C UNK 0 4.382 -0.833 -0.143 0.00 0.00 C+0 HETATM 11 O UNK 0 5.025 -1.807 -0.602 0.00 0.00 O+0 HETATM 12 C UNK 0 2.923 -0.915 0.022 0.00 0.00 C+0 HETATM 13 C UNK 0 2.267 -2.072 -0.333 0.00 0.00 C+0 HETATM 14 C UNK 0 0.912 -2.193 -0.198 0.00 0.00 C+0 HETATM 15 C UNK 0 0.130 -1.187 0.293 0.00 0.00 C+0 HETATM 16 C UNK 0 0.802 0.000 0.658 0.00 0.00 C+0 HETATM 17 O UNK 0 0.069 1.010 1.144 0.00 0.00 O+0 HETATM 18 C UNK 0 2.184 0.128 0.521 0.00 0.00 C+0 HETATM 19 C UNK 0 2.869 1.369 0.904 0.00 0.00 C+0 HETATM 20 O UNK 0 2.179 2.307 1.356 0.00 0.00 O+0 HETATM 21 C UNK 0 -1.332 -1.262 0.458 0.00 0.00 C+0 HETATM 22 O UNK 0 -2.010 -0.656 -0.629 0.00 0.00 O+0 HETATM 23 C UNK 0 -2.724 0.453 -0.267 0.00 0.00 C+0 HETATM 24 O UNK 0 -2.149 1.549 -0.961 0.00 0.00 O+0 HETATM 25 C UNK 0 -2.726 2.749 -0.647 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.182 3.505 -1.901 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.858 2.708 0.318 0.00 0.00 C+0 HETATM 28 O UNK 0 -3.417 2.641 1.658 0.00 0.00 O+0 HETATM 29 C UNK 0 -4.858 1.595 0.022 0.00 0.00 C+0 HETATM 30 O UNK 0 -5.319 1.156 1.276 0.00 0.00 O+0 HETATM 31 C UNK 0 -4.173 0.460 -0.709 0.00 0.00 C+0 HETATM 32 O UNK 0 -4.178 0.624 -2.080 0.00 0.00 O+0 HETATM 33 C UNK 0 -4.847 -0.333 -2.789 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.865 -2.677 0.634 0.00 0.00 C+0 HETATM 35 O UNK 0 -2.918 -3.008 0.036 0.00 0.00 O+0 HETATM 36 C UNK 0 -3.965 -3.336 -0.520 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.769 -3.721 0.527 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.393 -5.074 0.273 0.00 0.00 C+0 HETATM 39 O UNK 0 -0.027 -3.834 1.702 0.00 0.00 O+0 HETATM 40 C UNK 0 0.210 -3.449 -0.578 0.00 0.00 C+0 HETATM 41 H UNK 0 9.445 3.381 -0.351 0.00 0.00 H+0 HETATM 42 H UNK 0 10.330 2.433 0.855 0.00 0.00 H+0 HETATM 43 H UNK 0 8.866 3.436 1.337 0.00 0.00 H+0 HETATM 44 H UNK 0 6.871 3.610 1.218 0.00 0.00 H+0 HETATM 45 H UNK 0 3.421 3.882 1.792 0.00 0.00 H+0 HETATM 46 H UNK 0 6.956 -0.356 -0.307 0.00 0.00 H+0 HETATM 47 H UNK 0 2.865 -2.885 -0.725 0.00 0.00 H+0 HETATM 48 H UNK 0 0.066 1.887 1.479 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.582 -0.624 1.329 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.613 0.605 0.828 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.920 3.381 -0.177 0.00 0.00 H+0 HETATM 52 H UNK 0 -3.023 4.590 -1.719 0.00 0.00 H+0 HETATM 53 H UNK 0 -4.287 3.375 -1.991 0.00 0.00 H+0 HETATM 54 H UNK 0 -2.705 3.127 -2.810 0.00 0.00 H+0 HETATM 55 H UNK 0 -4.392 3.688 0.252 0.00 0.00 H+0 HETATM 56 H UNK 0 -4.121 2.923 2.271 0.00 0.00 H+0 HETATM 57 H UNK 0 -5.709 2.024 -0.497 0.00 0.00 H+0 HETATM 58 H UNK 0 -4.596 0.747 1.816 0.00 0.00 H+0 HETATM 59 H UNK 0 -4.727 -0.452 -0.463 0.00 0.00 H+0 HETATM 60 H UNK 0 -5.940 -0.396 -2.506 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.887 0.040 -3.857 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.371 -1.319 -2.853 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.075 -2.714 1.769 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.998 -3.372 -1.676 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.257 -4.433 -0.308 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.953 -2.829 -0.313 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.317 -5.202 0.874 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.718 -5.912 0.566 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.583 -5.216 -0.827 0.00 0.00 H+0 HETATM 70 H UNK 0 0.703 -3.169 1.641 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.216 -3.442 -1.579 0.00 0.00 H+0 HETATM 72 H UNK 0 0.954 -4.274 -0.549 0.00 0.00 H+0 CONECT 1 2 41 42 43 CONECT 2 1 3 CONECT 3 2 4 9 CONECT 4 3 5 44 CONECT 5 4 6 7 CONECT 6 5 45 CONECT 7 5 8 19 CONECT 8 7 9 10 CONECT 9 8 3 46 CONECT 10 8 11 12 CONECT 11 10 CONECT 12 10 13 18 CONECT 13 12 14 47 CONECT 14 13 15 40 CONECT 15 14 16 21 CONECT 16 15 17 18 CONECT 17 16 48 CONECT 18 16 19 12 CONECT 19 18 20 7 CONECT 20 19 CONECT 21 15 22 34 49 CONECT 22 21 23 CONECT 23 22 24 31 50 CONECT 24 23 25 CONECT 25 24 26 27 51 CONECT 26 25 52 53 54 CONECT 27 25 28 29 55 CONECT 28 27 56 CONECT 29 27 30 31 57 CONECT 30 29 58 CONECT 31 29 32 23 59 CONECT 32 31 33 CONECT 33 32 60 61 62 CONECT 34 21 35 37 63 CONECT 35 34 36 CONECT 36 35 64 65 66 CONECT 37 34 38 39 40 CONECT 38 37 67 68 69 CONECT 39 37 70 CONECT 40 37 14 71 72 CONECT 41 1 CONECT 42 1 CONECT 43 1 CONECT 44 4 CONECT 45 6 CONECT 46 9 CONECT 47 13 CONECT 48 17 CONECT 49 21 CONECT 50 23 CONECT 51 25 CONECT 52 26 CONECT 53 26 CONECT 54 26 CONECT 55 27 CONECT 56 28 CONECT 57 29 CONECT 58 30 CONECT 59 31 CONECT 60 33 CONECT 61 33 CONECT 62 33 CONECT 63 34 CONECT 64 36 CONECT 65 36 CONECT 66 36 CONECT 67 38 CONECT 68 38 CONECT 69 38 CONECT 70 39 CONECT 71 40 CONECT 72 40 MASTER 0 0 0 0 0 0 0 0 72 0 152 0 END SMILES for NP0010915 (Steffimycin D)[H]OC1=C2C(=O)C3=C(O[H])C4=C(C([H])=C3C(=O)C2=C([H])C(OC([H])([H])[H])=C1[H])C([H])([H])[C@](O[H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]4([H])O[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])OC([H])([H])[H] INCHI for NP0010915 (Steffimycin D)InChI=1S/C28H32O12/c1-10-19(30)23(34)25(37-4)27(39-10)40-24-16-11(9-28(2,35)26(24)38-5)6-13-18(21(16)32)22(33)17-14(20(13)31)7-12(36-3)8-15(17)29/h6-8,10,19,23-27,29-30,32,34-35H,9H2,1-5H3/t10-,19-,23-,24+,25+,26+,27+,28+/m0/s1 3D Structure for NP0010915 (Steffimycin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C28H32O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 560.5520 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 560.18938 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (8R,9R,10R)-10-{[(2R,3R,4S,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-1,8,11-trihydroxy-3,9-dimethoxy-8-methyl-5,7,8,9,10,12-hexahydrotetracene-5,12-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (8R,9R,10R)-10-{[(2R,3R,4S,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-1,8,11-trihydroxy-3,9-dimethoxy-8-methyl-9,10-dihydro-7H-tetracene-5,12-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC1C(O)C(O)C(C)OC1OC1C(OC)C(C)(O)CC2=C1C(O)=C1C(=O)C3=C(O)C=C(OC)C=C3C(=O)C1=C2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C28H32O12/c1-10-19(30)23(34)25(37-4)27(39-10)40-24-16-11(9-28(2,35)26(24)38-5)6-13-18(21(16)32)22(33)17-14(20(13)31)7-12(36-3)8-15(17)29/h6-8,10,19,23-27,29-30,32,34-35H,9H2,1-5H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | FAXXYXLNSNAHOO-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA012312 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78444224 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 85104722 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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