Showing NP-Card for Reveromycin L (NP0009643)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 19:15:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:03:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0009643 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Reveromycin L | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Reveromycin L is found in Streptomyces sp. It was first documented in 2011 (PMID: 21152660). Based on a literature review very few articles have been published on Reveromycin L. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0009643 (Reveromycin L)Mrv1652307012120333D 103105 0 0 0 0 999 V2000 -8.4241 -0.5066 1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3901 0.5497 0.9754 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0730 0.0858 1.5920 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0464 1.1380 1.3605 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6878 1.4707 -0.0311 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0335 0.3893 -0.8581 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9464 -0.6971 -0.8953 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7427 -1.8744 -1.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6500 -1.9404 -2.2173 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6628 -2.9999 -1.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4122 -4.1822 -2.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4316 -4.9912 -2.1640 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3473 -4.4404 -1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6174 -5.0367 -1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9080 -6.1897 -1.4191 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5060 -4.3298 -0.2260 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8813 -3.1709 -1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7906 0.9297 -2.2558 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3901 1.3001 -2.5630 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3636 0.3474 -1.9961 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7469 -0.4257 -3.1672 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2459 0.4725 -3.8923 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4163 0.6179 -2.9414 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5272 -0.3448 -3.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9322 0.4602 -1.5407 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8307 1.2816 -0.5890 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2393 0.8610 -0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9229 0.3748 0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3157 0.2086 1.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3257 0.0018 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0924 -0.4892 1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5224 -0.8374 0.8518 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6498 -2.2024 0.7353 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3976 -0.2408 1.9358 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9942 -0.8204 3.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8375 -0.4618 1.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6638 0.5643 1.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0808 0.3491 1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8101 1.3566 1.0121 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6499 -0.8994 1.1031 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3225 1.0380 -1.4085 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8859 -0.5587 -1.1246 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7306 0.0144 -0.2154 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0655 1.1801 0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3418 0.9834 1.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6597 2.0324 2.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6996 3.4505 1.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0538 1.7121 3.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7658 2.6714 4.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 2.2478 5.2067 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8332 4.0329 3.9806 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9740 -0.8100 0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1755 -0.0676 1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9580 -1.4239 1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6954 1.5300 1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2997 0.6624 -0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2708 0.0213 2.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8041 -0.9226 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1255 0.8700 1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4199 2.0560 1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6702 1.7370 -0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0984 2.4144 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5425 -4.4396 -2.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1227 -4.8504 0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4027 -2.4774 -0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4339 1.8225 -2.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1705 0.1894 -3.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0938 2.3368 -2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2955 1.3021 -3.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5649 -0.6395 -3.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2913 -1.3652 -2.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2208 1.4208 -4.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5831 -0.0797 -4.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8081 1.6460 -3.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3400 0.2077 -3.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1208 -1.0203 -4.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 -1.0167 -2.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9785 -0.5746 -1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8034 2.3156 -1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3772 1.3685 0.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8188 0.9415 -1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1562 -0.8779 1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4455 0.8205 1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0949 0.5403 2.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8120 0.1224 -0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6764 -0.6348 2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7953 -0.3561 -0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9437 -2.4743 -0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2098 0.8573 1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8739 -0.8965 3.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2081 -0.1462 3.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5488 -1.8241 3.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2829 -1.4460 1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2269 1.5476 1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4171 -1.1390 0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9460 -0.7856 0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1607 2.1729 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2645 -0.0459 1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 3.7787 1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1056 4.1018 2.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3285 3.6780 1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0914 0.6568 3.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8735 4.7129 4.7386 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 6 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 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 13 17 2 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 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 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 25 41 1 0 0 0 0 20 42 1 1 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 43 6 1 0 0 0 0 17 10 1 0 0 0 0 41 20 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 2 55 1 0 0 0 0 2 56 1 0 0 0 0 3 57 1 0 0 0 0 3 58 1 0 0 0 0 4 59 1 0 0 0 0 4 60 1 0 0 0 0 5 61 1 0 0 0 0 5 62 1 0 0 0 0 11 63 1 0 0 0 0 16 64 1 0 0 0 0 17 65 1 0 0 0 0 18 66 1 0 0 0 0 18 67 1 0 0 0 0 19 68 1 0 0 0 0 19 69 1 0 0 0 0 21 70 1 0 0 0 0 21 71 1 0 0 0 0 22 72 1 0 0 0 0 22 73 1 0 0 0 0 23 74 1 1 0 0 0 24 75 1 0 0 0 0 24 76 1 0 0 0 0 24 77 1 0 0 0 0 25 78 1 1 0 0 0 26 79 1 0 0 0 0 26 80 1 0 0 0 0 27 81 1 0 0 0 0 29 82 1 0 0 0 0 29 83 1 0 0 0 0 29 84 1 0 0 0 0 30 85 1 0 0 0 0 31 86 1 0 0 0 0 32 87 1 6 0 0 0 33 88 1 0 0 0 0 34 89 1 1 0 0 0 35 90 1 0 0 0 0 35 91 1 0 0 0 0 35 92 1 0 0 0 0 36 93 1 0 0 0 0 37 94 1 0 0 0 0 40 95 1 0 0 0 0 43 96 1 1 0 0 0 44 97 1 0 0 0 0 45 98 1 0 0 0 0 47 99 1 0 0 0 0 47100 1 0 0 0 0 47101 1 0 0 0 0 48102 1 0 0 0 0 51103 1 0 0 0 0 M END 3D MOL for NP0009643 (Reveromycin L)RDKit 3D 103105 0 0 0 0 0 0 0 0999 V2000 -8.4241 -0.5066 1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3901 0.5497 0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0730 0.0858 1.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0464 1.1380 1.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6878 1.4707 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0335 0.3893 -0.8581 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9464 -0.6971 -0.8953 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7427 -1.8744 -1.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6500 -1.9404 -2.2173 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6628 -2.9999 -1.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4122 -4.1822 -2.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4316 -4.9912 -2.1640 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3473 -4.4404 -1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6174 -5.0367 -1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9080 -6.1897 -1.4191 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5060 -4.3298 -0.2260 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8813 -3.1709 -1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7906 0.9297 -2.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3901 1.3001 -2.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3636 0.3474 -1.9961 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7469 -0.4257 -3.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2459 0.4725 -3.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4163 0.6179 -2.9414 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5272 -0.3448 -3.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9322 0.4602 -1.5407 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8307 1.2816 -0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2393 0.8610 -0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9229 0.3748 0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3157 0.2086 1.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3257 0.0018 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0924 -0.4892 1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5224 -0.8374 0.8518 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6498 -2.2024 0.7353 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3976 -0.2408 1.9358 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9942 -0.8204 3.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8375 -0.4618 1.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6638 0.5643 1.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0808 0.3491 1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8101 1.3566 1.0121 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6499 -0.8994 1.1031 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3225 1.0380 -1.4085 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8859 -0.5587 -1.1246 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7306 0.0144 -0.2154 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0655 1.1801 0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3418 0.9834 1.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6597 2.0324 2.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6996 3.4505 1.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0538 1.7121 3.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7658 2.6714 4.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 2.2478 5.2067 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8332 4.0329 3.9806 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9740 -0.8100 0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1755 -0.0676 1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9580 -1.4239 1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6954 1.5300 1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2997 0.6624 -0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2708 0.0213 2.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8041 -0.9226 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1255 0.8700 1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4199 2.0560 1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6702 1.7370 -0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0984 2.4144 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5425 -4.4396 -2.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1227 -4.8504 0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4027 -2.4774 -0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4339 1.8225 -2.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1705 0.1894 -3.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0938 2.3368 -2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2955 1.3021 -3.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5649 -0.6395 -3.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2913 -1.3652 -2.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2208 1.4208 -4.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5831 -0.0797 -4.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8081 1.6460 -3.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3400 0.2077 -3.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1208 -1.0203 -4.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 -1.0167 -2.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9785 -0.5746 -1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8034 2.3156 -1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3772 1.3685 0.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8188 0.9415 -1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1562 -0.8779 1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4455 0.8205 1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0949 0.5403 2.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8120 0.1224 -0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6764 -0.6348 2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7953 -0.3561 -0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9437 -2.4743 -0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2098 0.8573 1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8739 -0.8965 3.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2081 -0.1462 3.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5488 -1.8241 3.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2829 -1.4460 1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2269 1.5476 1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4171 -1.1390 0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9460 -0.7856 0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1607 2.1729 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2645 -0.0459 1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 3.7787 1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1056 4.1018 2.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3285 3.6780 1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0914 0.6568 3.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8735 4.7129 4.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 6 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 13 17 2 0 6 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 34 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 38 40 1 0 25 41 1 0 20 42 1 1 42 43 1 0 43 44 1 0 44 45 2 0 45 46 1 0 46 47 1 0 46 48 2 0 48 49 1 0 49 50 2 0 49 51 1 0 43 6 1 0 17 10 1 0 41 20 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 11 63 1 0 16 64 1 0 17 65 1 0 18 66 1 0 18 67 1 0 19 68 1 0 19 69 1 0 21 70 1 0 21 71 1 0 22 72 1 0 22 73 1 0 23 74 1 1 24 75 1 0 24 76 1 0 24 77 1 0 25 78 1 1 26 79 1 0 26 80 1 0 27 81 1 0 29 82 1 0 29 83 1 0 29 84 1 0 30 85 1 0 31 86 1 0 32 87 1 6 33 88 1 0 34 89 1 1 35 90 1 0 35 91 1 0 35 92 1 0 36 93 1 0 37 94 1 0 40 95 1 0 43 96 1 1 44 97 1 0 45 98 1 0 47 99 1 0 47100 1 0 47101 1 0 48102 1 0 51103 1 0 M END 3D SDF for NP0009643 (Reveromycin L)Mrv1652307012120333D 103105 0 0 0 0 999 V2000 -8.4241 -0.5066 1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3901 0.5497 0.9754 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0730 0.0858 1.5920 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0464 1.1380 1.3605 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6878 1.4707 -0.0311 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0335 0.3893 -0.8581 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9464 -0.6971 -0.8953 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7427 -1.8744 -1.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6500 -1.9404 -2.2173 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6628 -2.9999 -1.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4122 -4.1822 -2.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4316 -4.9912 -2.1640 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3473 -4.4404 -1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6174 -5.0367 -1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9080 -6.1897 -1.4191 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5060 -4.3298 -0.2260 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8813 -3.1709 -1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7906 0.9297 -2.2558 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3901 1.3001 -2.5630 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3636 0.3474 -1.9961 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7469 -0.4257 -3.1672 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2459 0.4725 -3.8923 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4163 0.6179 -2.9414 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5272 -0.3448 -3.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9322 0.4602 -1.5407 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8307 1.2816 -0.5890 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2393 0.8610 -0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9229 0.3748 0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3157 0.2086 1.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3257 0.0018 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0924 -0.4892 1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5224 -0.8374 0.8518 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6498 -2.2024 0.7353 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3976 -0.2408 1.9358 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9942 -0.8204 3.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8375 -0.4618 1.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6638 0.5643 1.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0808 0.3491 1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8101 1.3566 1.0121 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6499 -0.8994 1.1031 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3225 1.0380 -1.4085 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8859 -0.5587 -1.1246 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7306 0.0144 -0.2154 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0655 1.1801 0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3418 0.9834 1.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6597 2.0324 2.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6996 3.4505 1.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0538 1.7121 3.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7658 2.6714 4.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 2.2478 5.2067 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8332 4.0329 3.9806 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9740 -0.8100 0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1755 -0.0676 1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9580 -1.4239 1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6954 1.5300 1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2997 0.6624 -0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2708 0.0213 2.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8041 -0.9226 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1255 0.8700 1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4199 2.0560 1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6702 1.7370 -0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0984 2.4144 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5425 -4.4396 -2.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1227 -4.8504 0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4027 -2.4774 -0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4339 1.8225 -2.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1705 0.1894 -3.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0938 2.3368 -2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2955 1.3021 -3.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5649 -0.6395 -3.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2913 -1.3652 -2.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2208 1.4208 -4.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5831 -0.0797 -4.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8081 1.6460 -3.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3400 0.2077 -3.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1208 -1.0203 -4.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 -1.0167 -2.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9785 -0.5746 -1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8034 2.3156 -1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3772 1.3685 0.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8188 0.9415 -1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1562 -0.8779 1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4455 0.8205 1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0949 0.5403 2.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8120 0.1224 -0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6764 -0.6348 2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7953 -0.3561 -0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9437 -2.4743 -0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2098 0.8573 1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8739 -0.8965 3.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2081 -0.1462 3.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5488 -1.8241 3.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2829 -1.4460 1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2269 1.5476 1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4171 -1.1390 0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9460 -0.7856 0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1607 2.1729 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2645 -0.0459 1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 3.7787 1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1056 4.1018 2.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3285 3.6780 1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0914 0.6568 3.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8735 4.7129 4.7386 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 6 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 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 13 17 2 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 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 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 25 41 1 0 0 0 0 20 42 1 1 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 43 6 1 0 0 0 0 17 10 1 0 0 0 0 41 20 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 2 55 1 0 0 0 0 2 56 1 0 0 0 0 3 57 1 0 0 0 0 3 58 1 0 0 0 0 4 59 1 0 0 0 0 4 60 1 0 0 0 0 5 61 1 0 0 0 0 5 62 1 0 0 0 0 11 63 1 0 0 0 0 16 64 1 0 0 0 0 17 65 1 0 0 0 0 18 66 1 0 0 0 0 18 67 1 0 0 0 0 19 68 1 0 0 0 0 19 69 1 0 0 0 0 21 70 1 0 0 0 0 21 71 1 0 0 0 0 22 72 1 0 0 0 0 22 73 1 0 0 0 0 23 74 1 1 0 0 0 24 75 1 0 0 0 0 24 76 1 0 0 0 0 24 77 1 0 0 0 0 25 78 1 1 0 0 0 26 79 1 0 0 0 0 26 80 1 0 0 0 0 27 81 1 0 0 0 0 29 82 1 0 0 0 0 29 83 1 0 0 0 0 29 84 1 0 0 0 0 30 85 1 0 0 0 0 31 86 1 0 0 0 0 32 87 1 6 0 0 0 33 88 1 0 0 0 0 34 89 1 1 0 0 0 35 90 1 0 0 0 0 35 91 1 0 0 0 0 35 92 1 0 0 0 0 36 93 1 0 0 0 0 37 94 1 0 0 0 0 40 95 1 0 0 0 0 43 96 1 1 0 0 0 44 97 1 0 0 0 0 45 98 1 0 0 0 0 47 99 1 0 0 0 0 47100 1 0 0 0 0 47101 1 0 0 0 0 48102 1 0 0 0 0 51103 1 0 0 0 0 M END > <DATABASE_ID> NP0009643 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C(\[H])=C(/[H])\C(=C(/[H])C([H])([H])[C@@]1([H])O[C@]2(O[C@@]([H])(C(\[H])=C(/[H])\C(=C(/[H])C(=O)O[H])\C([H])([H])[H])[C@@](OC(=O)C3=C([H])OC(=C3[H])C(=O)O[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[H])\C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C39H52O12/c1-6-7-8-18-38(51-37(47)29-23-32(36(45)46)48-24-29)20-21-39(50-33(38)15-11-26(3)22-35(43)44)19-17-28(5)31(49-39)14-10-25(2)9-13-30(40)27(4)12-16-34(41)42/h9-13,15-16,22-24,27-28,30-31,33,40H,6-8,14,17-21H2,1-5H3,(H,41,42)(H,43,44)(H,45,46)/b13-9+,15-11+,16-12+,25-10+,26-22+/t27-,28-,30-,31+,33-,38+,39-/m0/s1 > <INCHI_KEY> LNZFLZHLOUDDQJ-DGWVWAQCSA-N > <FORMULA> C39H52O12 > <MOLECULAR_WEIGHT> 712.833 > <EXACT_MASS> 712.345877114 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 103 > <JCHEM_AVERAGE_POLARIZABILITY> 78.87507810347932 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 4-({[(2S,3R,6S,8R,9S)-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-8-[(2E,4E,6S,7S,8E)-9-carboxy-6-hydroxy-3,7-dimethylnona-2,4,8-trien-1-yl]-9-methyl-3-pentyl-1,7-dioxaspiro[5.5]undecan-3-yl]oxy}carbonyl)furan-2-carboxylic acid > <ALOGPS_LOGP> 5.19 > <JCHEM_LOGP> 7.335732372999996 > <ALOGPS_LOGS> -4.96 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -3 > <JCHEM_PKA> 4.074978671290501 > <JCHEM_PKA_STRONGEST_ACIDIC> -5.841201958180581 > <JCHEM_PKA_STRONGEST_BASIC> 5.476159508617875 > <JCHEM_POLAR_SURFACE_AREA> 190.02999999999994 > <JCHEM_REFRACTIVITY> 193.43430000000015 > <JCHEM_ROTATABLE_BOND_COUNT> 18 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.80e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> 4-({[(2S,3R,6S,8R,9S)-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-8-[(2E,4E,6S,7S,8E)-9-carboxy-6-hydroxy-3,7-dimethylnona-2,4,8-trien-1-yl]-9-methyl-3-pentyl-1,7-dioxaspiro[5.5]undecan-3-yl]oxy}carbonyl)furan-2-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0009643 (Reveromycin L)RDKit 3D 103105 0 0 0 0 0 0 0 0999 V2000 -8.4241 -0.5066 1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3901 0.5497 0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0730 0.0858 1.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0464 1.1380 1.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6878 1.4707 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0335 0.3893 -0.8581 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9464 -0.6971 -0.8953 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7427 -1.8744 -1.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6500 -1.9404 -2.2173 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6628 -2.9999 -1.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4122 -4.1822 -2.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4316 -4.9912 -2.1640 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3473 -4.4404 -1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6174 -5.0367 -1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9080 -6.1897 -1.4191 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5060 -4.3298 -0.2260 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8813 -3.1709 -1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7906 0.9297 -2.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3901 1.3001 -2.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3636 0.3474 -1.9961 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7469 -0.4257 -3.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2459 0.4725 -3.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4163 0.6179 -2.9414 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5272 -0.3448 -3.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9322 0.4602 -1.5407 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8307 1.2816 -0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2393 0.8610 -0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9229 0.3748 0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3157 0.2086 1.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3257 0.0018 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0924 -0.4892 1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5224 -0.8374 0.8518 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6498 -2.2024 0.7353 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3976 -0.2408 1.9358 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9942 -0.8204 3.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8375 -0.4618 1.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6638 0.5643 1.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0808 0.3491 1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8101 1.3566 1.0121 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6499 -0.8994 1.1031 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3225 1.0380 -1.4085 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8859 -0.5587 -1.1246 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7306 0.0144 -0.2154 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0655 1.1801 0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3418 0.9834 1.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6597 2.0324 2.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6996 3.4505 1.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0538 1.7121 3.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7658 2.6714 4.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 2.2478 5.2067 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8332 4.0329 3.9806 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9740 -0.8100 0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1755 -0.0676 1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9580 -1.4239 1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6954 1.5300 1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2997 0.6624 -0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2708 0.0213 2.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8041 -0.9226 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1255 0.8700 1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4199 2.0560 1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6702 1.7370 -0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0984 2.4144 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5425 -4.4396 -2.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1227 -4.8504 0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4027 -2.4774 -0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4339 1.8225 -2.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1705 0.1894 -3.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0938 2.3368 -2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2955 1.3021 -3.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5649 -0.6395 -3.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2913 -1.3652 -2.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2208 1.4208 -4.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5831 -0.0797 -4.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8081 1.6460 -3.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3400 0.2077 -3.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1208 -1.0203 -4.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 -1.0167 -2.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9785 -0.5746 -1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8034 2.3156 -1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3772 1.3685 0.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8188 0.9415 -1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1562 -0.8779 1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4455 0.8205 1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0949 0.5403 2.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8120 0.1224 -0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6764 -0.6348 2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7953 -0.3561 -0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9437 -2.4743 -0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2098 0.8573 1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8739 -0.8965 3.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2081 -0.1462 3.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5488 -1.8241 3.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2829 -1.4460 1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2269 1.5476 1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4171 -1.1390 0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9460 -0.7856 0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1607 2.1729 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2645 -0.0459 1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 3.7787 1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1056 4.1018 2.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3285 3.6780 1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0914 0.6568 3.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8735 4.7129 4.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 6 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 13 17 2 0 6 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 34 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 38 40 1 0 25 41 1 0 20 42 1 1 42 43 1 0 43 44 1 0 44 45 2 0 45 46 1 0 46 47 1 0 46 48 2 0 48 49 1 0 49 50 2 0 49 51 1 0 43 6 1 0 17 10 1 0 41 20 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 11 63 1 0 16 64 1 0 17 65 1 0 18 66 1 0 18 67 1 0 19 68 1 0 19 69 1 0 21 70 1 0 21 71 1 0 22 72 1 0 22 73 1 0 23 74 1 1 24 75 1 0 24 76 1 0 24 77 1 0 25 78 1 1 26 79 1 0 26 80 1 0 27 81 1 0 29 82 1 0 29 83 1 0 29 84 1 0 30 85 1 0 31 86 1 0 32 87 1 6 33 88 1 0 34 89 1 1 35 90 1 0 35 91 1 0 35 92 1 0 36 93 1 0 37 94 1 0 40 95 1 0 43 96 1 1 44 97 1 0 45 98 1 0 47 99 1 0 47100 1 0 47101 1 0 48102 1 0 51103 1 0 M END PDB for NP0009643 (Reveromycin L)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -8.424 -0.507 1.276 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.390 0.550 0.975 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.073 0.086 1.592 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.046 1.138 1.361 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.688 1.471 -0.031 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.034 0.389 -0.858 0.00 0.00 C+0 HETATM 7 O UNK 0 -4.946 -0.697 -0.895 0.00 0.00 O+0 HETATM 8 C UNK 0 -4.743 -1.874 -1.583 0.00 0.00 C+0 HETATM 9 O UNK 0 -3.650 -1.940 -2.217 0.00 0.00 O+0 HETATM 10 C UNK 0 -5.663 -3.000 -1.626 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.412 -4.182 -2.320 0.00 0.00 C+0 HETATM 12 O UNK 0 -6.432 -4.991 -2.164 0.00 0.00 O+0 HETATM 13 C UNK 0 -7.347 -4.440 -1.418 0.00 0.00 C+0 HETATM 14 C UNK 0 -8.617 -5.037 -1.028 0.00 0.00 C+0 HETATM 15 O UNK 0 -8.908 -6.190 -1.419 0.00 0.00 O+0 HETATM 16 O UNK 0 -9.506 -4.330 -0.226 0.00 0.00 O+0 HETATM 17 C UNK 0 -6.881 -3.171 -1.062 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.791 0.930 -2.256 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.390 1.300 -2.563 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.364 0.347 -1.996 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.747 -0.426 -3.167 0.00 0.00 C+0 HETATM 22 C UNK 0 0.246 0.473 -3.892 0.00 0.00 C+0 HETATM 23 C UNK 0 1.416 0.618 -2.941 0.00 0.00 C+0 HETATM 24 C UNK 0 2.527 -0.345 -3.296 0.00 0.00 C+0 HETATM 25 C UNK 0 0.932 0.460 -1.541 0.00 0.00 C+0 HETATM 26 C UNK 0 1.831 1.282 -0.589 0.00 0.00 C+0 HETATM 27 C UNK 0 3.239 0.861 -0.639 0.00 0.00 C+0 HETATM 28 C UNK 0 3.923 0.375 0.395 0.00 0.00 C+0 HETATM 29 C UNK 0 3.316 0.209 1.716 0.00 0.00 C+0 HETATM 30 C UNK 0 5.326 0.002 0.207 0.00 0.00 C+0 HETATM 31 C UNK 0 6.092 -0.489 1.157 0.00 0.00 C+0 HETATM 32 C UNK 0 7.522 -0.837 0.852 0.00 0.00 C+0 HETATM 33 O UNK 0 7.650 -2.202 0.735 0.00 0.00 O+0 HETATM 34 C UNK 0 8.398 -0.241 1.936 0.00 0.00 C+0 HETATM 35 C UNK 0 7.994 -0.820 3.273 0.00 0.00 C+0 HETATM 36 C UNK 0 9.838 -0.462 1.654 0.00 0.00 C+0 HETATM 37 C UNK 0 10.664 0.564 1.462 0.00 0.00 C+0 HETATM 38 C UNK 0 12.081 0.349 1.184 0.00 0.00 C+0 HETATM 39 O UNK 0 12.810 1.357 1.012 0.00 0.00 O+0 HETATM 40 O UNK 0 12.650 -0.899 1.103 0.00 0.00 O+0 HETATM 41 O UNK 0 -0.323 1.038 -1.409 0.00 0.00 O+0 HETATM 42 O UNK 0 -1.886 -0.559 -1.125 0.00 0.00 O+0 HETATM 43 C UNK 0 -2.731 0.014 -0.215 0.00 0.00 C+0 HETATM 44 C UNK 0 -2.066 1.180 0.474 0.00 0.00 C+0 HETATM 45 C UNK 0 -1.342 0.983 1.555 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.660 2.032 2.295 0.00 0.00 C+0 HETATM 47 C UNK 0 -0.700 3.450 1.916 0.00 0.00 C+0 HETATM 48 C UNK 0 0.054 1.712 3.389 0.00 0.00 C+0 HETATM 49 C UNK 0 0.766 2.671 4.191 0.00 0.00 C+0 HETATM 50 O UNK 0 1.408 2.248 5.207 0.00 0.00 O+0 HETATM 51 O UNK 0 0.833 4.033 3.981 0.00 0.00 O+0 HETATM 52 H UNK 0 -8.974 -0.810 0.338 0.00 0.00 H+0 HETATM 53 H UNK 0 -9.175 -0.068 1.982 0.00 0.00 H+0 HETATM 54 H UNK 0 -7.958 -1.424 1.667 0.00 0.00 H+0 HETATM 55 H UNK 0 -7.695 1.530 1.370 0.00 0.00 H+0 HETATM 56 H UNK 0 -7.300 0.662 -0.140 0.00 0.00 H+0 HETATM 57 H UNK 0 -6.271 0.021 2.691 0.00 0.00 H+0 HETATM 58 H UNK 0 -5.804 -0.923 1.261 0.00 0.00 H+0 HETATM 59 H UNK 0 -4.125 0.870 1.965 0.00 0.00 H+0 HETATM 60 H UNK 0 -5.420 2.056 1.922 0.00 0.00 H+0 HETATM 61 H UNK 0 -5.670 1.737 -0.554 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.098 2.414 -0.001 0.00 0.00 H+0 HETATM 63 H UNK 0 -4.543 -4.440 -2.902 0.00 0.00 H+0 HETATM 64 H UNK 0 -10.123 -4.850 0.363 0.00 0.00 H+0 HETATM 65 H UNK 0 -7.403 -2.477 -0.459 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.434 1.823 -2.396 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.170 0.189 -3.021 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.094 2.337 -2.278 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.296 1.302 -3.678 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.565 -0.640 -3.883 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.291 -1.365 -2.869 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.221 1.421 -4.165 0.00 0.00 H+0 HETATM 73 H UNK 0 0.583 -0.080 -4.782 0.00 0.00 H+0 HETATM 74 H UNK 0 1.808 1.646 -3.056 0.00 0.00 H+0 HETATM 75 H UNK 0 3.340 0.208 -3.791 0.00 0.00 H+0 HETATM 76 H UNK 0 2.121 -1.020 -4.110 0.00 0.00 H+0 HETATM 77 H UNK 0 2.825 -1.017 -2.486 0.00 0.00 H+0 HETATM 78 H UNK 0 0.979 -0.575 -1.160 0.00 0.00 H+0 HETATM 79 H UNK 0 1.803 2.316 -1.055 0.00 0.00 H+0 HETATM 80 H UNK 0 1.377 1.369 0.384 0.00 0.00 H+0 HETATM 81 H UNK 0 3.819 0.942 -1.576 0.00 0.00 H+0 HETATM 82 H UNK 0 3.156 -0.878 1.971 0.00 0.00 H+0 HETATM 83 H UNK 0 2.446 0.821 1.930 0.00 0.00 H+0 HETATM 84 H UNK 0 4.095 0.540 2.469 0.00 0.00 H+0 HETATM 85 H UNK 0 5.812 0.122 -0.775 0.00 0.00 H+0 HETATM 86 H UNK 0 5.676 -0.635 2.136 0.00 0.00 H+0 HETATM 87 H UNK 0 7.795 -0.356 -0.111 0.00 0.00 H+0 HETATM 88 H UNK 0 7.944 -2.474 -0.190 0.00 0.00 H+0 HETATM 89 H UNK 0 8.210 0.857 1.915 0.00 0.00 H+0 HETATM 90 H UNK 0 8.874 -0.897 3.941 0.00 0.00 H+0 HETATM 91 H UNK 0 7.208 -0.146 3.681 0.00 0.00 H+0 HETATM 92 H UNK 0 7.549 -1.824 3.118 0.00 0.00 H+0 HETATM 93 H UNK 0 10.283 -1.446 1.590 0.00 0.00 H+0 HETATM 94 H UNK 0 10.227 1.548 1.524 0.00 0.00 H+0 HETATM 95 H UNK 0 13.417 -1.139 0.503 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.946 -0.786 0.560 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.161 2.173 0.094 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.264 -0.046 1.897 0.00 0.00 H+0 HETATM 99 H UNK 0 0.366 3.779 1.732 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.106 4.102 2.738 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.329 3.678 1.040 0.00 0.00 H+0 HETATM 102 H UNK 0 0.091 0.657 3.680 0.00 0.00 H+0 HETATM 103 H UNK 0 0.874 4.713 4.739 0.00 0.00 H+0 CONECT 1 2 52 53 54 CONECT 2 1 3 55 56 CONECT 3 2 4 57 58 CONECT 4 3 5 59 60 CONECT 5 4 6 61 62 CONECT 6 5 7 18 43 CONECT 7 6 8 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 17 CONECT 11 10 12 63 CONECT 12 11 13 CONECT 13 12 14 17 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 64 CONECT 17 13 10 65 CONECT 18 6 19 66 67 CONECT 19 18 20 68 69 CONECT 20 19 21 42 41 CONECT 21 20 22 70 71 CONECT 22 21 23 72 73 CONECT 23 22 24 25 74 CONECT 24 23 75 76 77 CONECT 25 23 26 41 78 CONECT 26 25 27 79 80 CONECT 27 26 28 81 CONECT 28 27 29 30 CONECT 29 28 82 83 84 CONECT 30 28 31 85 CONECT 31 30 32 86 CONECT 32 31 33 34 87 CONECT 33 32 88 CONECT 34 32 35 36 89 CONECT 35 34 90 91 92 CONECT 36 34 37 93 CONECT 37 36 38 94 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 95 CONECT 41 25 20 CONECT 42 20 43 CONECT 43 42 44 6 96 CONECT 44 43 45 97 CONECT 45 44 46 98 CONECT 46 45 47 48 CONECT 47 46 99 100 101 CONECT 48 46 49 102 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 103 CONECT 52 1 CONECT 53 1 CONECT 54 1 CONECT 55 2 CONECT 56 2 CONECT 57 3 CONECT 58 3 CONECT 59 4 CONECT 60 4 CONECT 61 5 CONECT 62 5 CONECT 63 11 CONECT 64 16 CONECT 65 17 CONECT 66 18 CONECT 67 18 CONECT 68 19 CONECT 69 19 CONECT 70 21 CONECT 71 21 CONECT 72 22 CONECT 73 22 CONECT 74 23 CONECT 75 24 CONECT 76 24 CONECT 77 24 CONECT 78 25 CONECT 79 26 CONECT 80 26 CONECT 81 27 CONECT 82 29 CONECT 83 29 CONECT 84 29 CONECT 85 30 CONECT 86 31 CONECT 87 32 CONECT 88 33 CONECT 89 34 CONECT 90 35 CONECT 91 35 CONECT 92 35 CONECT 93 36 CONECT 94 37 CONECT 95 40 CONECT 96 43 CONECT 97 44 CONECT 98 45 CONECT 99 47 CONECT 100 47 CONECT 101 47 CONECT 102 48 CONECT 103 51 MASTER 0 0 0 0 0 0 0 0 103 0 210 0 END SMILES for NP0009643 (Reveromycin L)[H]OC(=O)C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C(\[H])=C(/[H])\C(=C(/[H])C([H])([H])[C@@]1([H])O[C@]2(O[C@@]([H])(C(\[H])=C(/[H])\C(=C(/[H])C(=O)O[H])\C([H])([H])[H])[C@@](OC(=O)C3=C([H])OC(=C3[H])C(=O)O[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[H])\C([H])([H])[H] INCHI for NP0009643 (Reveromycin L)InChI=1S/C39H52O12/c1-6-7-8-18-38(51-37(47)29-23-32(36(45)46)48-24-29)20-21-39(50-33(38)15-11-26(3)22-35(43)44)19-17-28(5)31(49-39)14-10-25(2)9-13-30(40)27(4)12-16-34(41)42/h9-13,15-16,22-24,27-28,30-31,33,40H,6-8,14,17-21H2,1-5H3,(H,41,42)(H,43,44)(H,45,46)/b13-9+,15-11+,16-12+,25-10+,26-22+/t27-,28-,30-,31+,33-,38+,39-/m0/s1 3D Structure for NP0009643 (Reveromycin L) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C39H52O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 712.8330 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 712.34588 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 4-({[(2S,3R,6S,8R,9S)-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-8-[(2E,4E,6S,7S,8E)-9-carboxy-6-hydroxy-3,7-dimethylnona-2,4,8-trien-1-yl]-9-methyl-3-pentyl-1,7-dioxaspiro[5.5]undecan-3-yl]oxy}carbonyl)furan-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 4-({[(2S,3R,6S,8R,9S)-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-8-[(2E,4E,6S,7S,8E)-9-carboxy-6-hydroxy-3,7-dimethylnona-2,4,8-trien-1-yl]-9-methyl-3-pentyl-1,7-dioxaspiro[5.5]undecan-3-yl]oxy}carbonyl)furan-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCC[C@]1(CC[C@]2(CC[C@H](C)[C@@H](C\C=C(/C)\C=C\[C@H](O)[C@@H](C)\C=C\C(O)=O)O2)O[C@H]1\C=C\C(\C)=C\C(O)=O)OC(=O)C1=COC(=C1)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C39H52O12/c1-6-7-8-18-38(51-37(47)29-23-32(36(45)46)48-24-29)20-21-39(50-33(38)15-11-26(3)22-35(43)44)19-17-28(5)31(49-39)14-10-25(2)9-13-30(40)27(4)12-16-34(41)42/h9-13,15-16,22-24,27-28,30-31,33,40H,6-8,14,17-21H2,1-5H3,(H,41,42)(H,43,44)(H,45,46)/b13-9+,15-11+,16-12+,25-10+,26-22+/t27-,28-,30-,31+,33-,38+,39-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | LNZFLZHLOUDDQJ-DGWVWAQCSA-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 | NPA004442 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78439628 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 53310731 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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