Showing NP-Card for (+)-(5α,24E)-3β-acetoxyl-7β-hydroxylanosta-8,24-dien-11-oxo- 26-AL (NP0018745)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 03:22:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:29:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0018745 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (+)-(5α,24E)-3β-acetoxyl-7β-hydroxylanosta-8,24-dien-11-oxo- 26-AL | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (+)-(5α,24E)-3β-acetoxyl-7β-hydroxylanosta-8,24-dien-11-oxo- 26-AL is found in Ganoderma luteomarginatum. It was first documented in 2018 (PMID: 30240975). Based on a literature review very few articles have been published on (+)-(5alpha,24E)-3beta-acetoxyl-7beta-hydroxylanosta-8,24-dien-11-oxo- 26-AL. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0018745 ((+)-(5α,24E)-3β-acetoxyl-7β-hydroxylanosta-8,24-dien-11-oxo- 26-AL)Mrv1652307042107423D 82 85 0 0 0 0 999 V2000 7.5989 -1.9359 -2.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5116 -0.7027 -1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7032 0.0310 -0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6898 1.0829 -0.2105 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3229 -0.2814 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0511 -0.9350 -1.2006 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2246 -1.4192 -0.0932 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7072 -0.5534 0.9526 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7984 0.1708 1.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6102 0.3765 0.7776 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6552 1.4828 -0.1960 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1935 1.9701 -0.3147 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4463 1.1117 0.6775 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6518 1.7538 2.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9874 0.9001 0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4715 -0.3214 0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6969 -1.4332 0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1678 -2.5538 1.1333 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7054 -1.1799 1.4283 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2498 -0.1814 0.5008 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0465 -0.6009 -0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7886 -0.5882 -0.2675 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5125 -0.8023 -1.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4142 -1.8836 0.2306 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8831 -1.9324 -0.2120 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6703 -0.8145 0.3670 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0095 -0.9506 0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0072 -1.0326 0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7714 -0.9903 2.1915 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1062 0.4733 -0.2305 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7606 1.5886 0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5581 0.6803 -1.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6537 0.5821 0.0225 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0954 1.8227 -0.6230 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8025 2.0955 0.1153 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0812 3.0405 -0.6232 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1131 -1.8573 -3.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6595 -2.2206 -2.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1642 -2.7556 -1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6936 -0.3151 -1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2949 0.6273 -0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4503 -0.3601 -1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3483 -1.8453 -1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8523 -2.2167 0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3861 -2.0386 -0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3024 -1.2896 1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7445 -0.4041 1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5095 0.1945 2.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8793 1.2255 1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4929 0.8871 1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2445 2.3380 0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9619 1.2847 -1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 3.0418 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8229 1.9202 -1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4032 2.5882 2.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7749 1.0667 2.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3192 2.2984 2.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3259 -2.0993 1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6539 -0.9221 2.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 -0.0255 -1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7094 -1.6768 -0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9608 -0.4506 -1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4263 -0.9957 -2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8597 -1.6863 -1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0058 0.0440 -2.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3775 -1.9761 1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9541 -2.7330 -0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2769 -2.9253 0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8857 -1.9508 -1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5607 -0.7867 1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0411 -1.1385 0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7349 2.5493 0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8284 1.3245 0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2996 1.6155 1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9282 1.4336 -2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5949 1.1291 -1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6934 -0.2518 -2.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5465 0.7697 1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9639 1.7588 -1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7688 2.6829 -0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 2.5692 1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6611 3.5030 -1.2728 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 2 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 6 0 0 0 16 22 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 26 30 1 0 0 0 0 30 31 1 1 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 20 10 1 0 0 0 0 33 22 1 0 0 0 0 20 13 1 0 0 0 0 35 15 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 3 40 1 0 0 0 0 5 41 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 1 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 1 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 70 1 1 0 0 0 28 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 33 78 1 1 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 35 81 1 1 0 0 0 36 82 1 0 0 0 0 M END 3D MOL for NP0018745 ((+)-(5α,24E)-3β-acetoxyl-7β-hydroxylanosta-8,24-dien-11-oxo- 26-AL)RDKit 3D 82 85 0 0 0 0 0 0 0 0999 V2000 7.5989 -1.9359 -2.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5116 -0.7027 -1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7032 0.0310 -0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6898 1.0829 -0.2105 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3229 -0.2814 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0511 -0.9350 -1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2246 -1.4192 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7072 -0.5534 0.9526 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7984 0.1708 1.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6102 0.3765 0.7776 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6552 1.4828 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1935 1.9701 -0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4463 1.1117 0.6775 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6518 1.7538 2.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9874 0.9001 0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4715 -0.3214 0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6969 -1.4332 0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1678 -2.5538 1.1333 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7054 -1.1799 1.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2498 -0.1814 0.5008 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0465 -0.6009 -0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7886 -0.5882 -0.2675 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5125 -0.8023 -1.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4142 -1.8836 0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8831 -1.9324 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6703 -0.8145 0.3670 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0095 -0.9506 0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0072 -1.0326 0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7714 -0.9903 2.1915 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1062 0.4733 -0.2305 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7606 1.5886 0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5581 0.6803 -1.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6537 0.5821 0.0225 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0954 1.8227 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8025 2.0955 0.1153 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0812 3.0405 -0.6232 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1131 -1.8573 -3.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6595 -2.2206 -2.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1642 -2.7556 -1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6936 -0.3151 -1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2949 0.6273 -0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4503 -0.3601 -1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3483 -1.8453 -1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8523 -2.2167 0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3861 -2.0386 -0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3024 -1.2896 1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7445 -0.4041 1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5095 0.1945 2.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8793 1.2255 1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4929 0.8871 1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2445 2.3380 0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9619 1.2847 -1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 3.0418 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8229 1.9202 -1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4032 2.5882 2.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7749 1.0667 2.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3192 2.2984 2.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3259 -2.0993 1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6539 -0.9221 2.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 -0.0255 -1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7094 -1.6768 -0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9608 -0.4506 -1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4263 -0.9957 -2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8597 -1.6863 -1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0058 0.0440 -2.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3775 -1.9761 1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9541 -2.7330 -0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2769 -2.9253 0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8857 -1.9508 -1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5607 -0.7867 1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0411 -1.1385 0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7349 2.5493 0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8284 1.3245 0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2996 1.6155 1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9282 1.4336 -2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5949 1.1291 -1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6934 -0.2518 -2.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5465 0.7697 1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9639 1.7588 -1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7688 2.6829 -0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 2.5692 1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6611 3.5030 -1.2728 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 2 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 6 16 22 1 0 22 23 1 6 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 26 30 1 0 30 31 1 1 30 32 1 0 30 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 20 10 1 0 33 22 1 0 20 13 1 0 35 15 1 0 1 37 1 0 1 38 1 0 1 39 1 0 3 40 1 0 5 41 1 0 6 42 1 0 6 43 1 0 7 44 1 0 7 45 1 0 8 46 1 1 9 47 1 0 9 48 1 0 9 49 1 0 10 50 1 1 11 51 1 0 11 52 1 0 12 53 1 0 12 54 1 0 14 55 1 0 14 56 1 0 14 57 1 0 19 58 1 0 19 59 1 0 21 60 1 0 21 61 1 0 21 62 1 0 23 63 1 0 23 64 1 0 23 65 1 0 24 66 1 0 24 67 1 0 25 68 1 0 25 69 1 0 26 70 1 1 28 71 1 0 31 72 1 0 31 73 1 0 31 74 1 0 32 75 1 0 32 76 1 0 32 77 1 0 33 78 1 1 34 79 1 0 34 80 1 0 35 81 1 1 36 82 1 0 M END 3D SDF for NP0018745 ((+)-(5α,24E)-3β-acetoxyl-7β-hydroxylanosta-8,24-dien-11-oxo- 26-AL)Mrv1652307042107423D 82 85 0 0 0 0 999 V2000 7.5989 -1.9359 -2.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5116 -0.7027 -1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7032 0.0310 -0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6898 1.0829 -0.2105 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3229 -0.2814 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0511 -0.9350 -1.2006 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2246 -1.4192 -0.0932 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7072 -0.5534 0.9526 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7984 0.1708 1.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6102 0.3765 0.7776 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6552 1.4828 -0.1960 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1935 1.9701 -0.3147 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4463 1.1117 0.6775 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6518 1.7538 2.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9874 0.9001 0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4715 -0.3214 0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6969 -1.4332 0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1678 -2.5538 1.1333 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7054 -1.1799 1.4283 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2498 -0.1814 0.5008 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0465 -0.6009 -0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7886 -0.5882 -0.2675 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5125 -0.8023 -1.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4142 -1.8836 0.2306 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8831 -1.9324 -0.2120 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6703 -0.8145 0.3670 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0095 -0.9506 0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0072 -1.0326 0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7714 -0.9903 2.1915 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1062 0.4733 -0.2305 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7606 1.5886 0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5581 0.6803 -1.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6537 0.5821 0.0225 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0954 1.8227 -0.6230 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8025 2.0955 0.1153 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0812 3.0405 -0.6232 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1131 -1.8573 -3.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6595 -2.2206 -2.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1642 -2.7556 -1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6936 -0.3151 -1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2949 0.6273 -0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4503 -0.3601 -1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3483 -1.8453 -1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8523 -2.2167 0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3861 -2.0386 -0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3024 -1.2896 1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7445 -0.4041 1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5095 0.1945 2.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8793 1.2255 1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4929 0.8871 1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2445 2.3380 0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9619 1.2847 -1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 3.0418 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8229 1.9202 -1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4032 2.5882 2.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7749 1.0667 2.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3192 2.2984 2.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3259 -2.0993 1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6539 -0.9221 2.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 -0.0255 -1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7094 -1.6768 -0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9608 -0.4506 -1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4263 -0.9957 -2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8597 -1.6863 -1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0058 0.0440 -2.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3775 -1.9761 1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9541 -2.7330 -0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2769 -2.9253 0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8857 -1.9508 -1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5607 -0.7867 1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0411 -1.1385 0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7349 2.5493 0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8284 1.3245 0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2996 1.6155 1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9282 1.4336 -2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5949 1.1291 -1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6934 -0.2518 -2.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5465 0.7697 1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9639 1.7588 -1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7688 2.6829 -0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 2.5692 1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6611 3.5030 -1.2728 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 2 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 6 0 0 0 16 22 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 26 30 1 0 0 0 0 30 31 1 1 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 20 10 1 0 0 0 0 33 22 1 0 0 0 0 20 13 1 0 0 0 0 35 15 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 3 40 1 0 0 0 0 5 41 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 1 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 1 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 70 1 1 0 0 0 28 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 33 78 1 1 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 35 81 1 1 0 0 0 36 82 1 0 0 0 0 M END > <DATABASE_ID> NP0018745 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])C2=C(C(=O)C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]23C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(\C([H])=O)C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC([H])=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C1([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C31H46O5/c1-19(17-32)9-8-10-20(2)21-11-14-30(6)27-22(34)15-24-28(3,4)25(36-18-33)12-13-29(24,5)26(27)23(35)16-31(21,30)7/h9,17-18,20-22,24-25,34H,8,10-16H2,1-7H3/b19-9+/t20-,21-,22+,24+,25+,29+,30+,31-/m1/s1 > <INCHI_KEY> GYBAQGGQWHOTNZ-OUOJQNSSSA-N > <FORMULA> C31H46O5 > <MOLECULAR_WEIGHT> 498.704 > <EXACT_MASS> 498.334524581 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 82 > <JCHEM_AVERAGE_POLARIZABILITY> 57.43523182785903 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,5S,7R,9S,11R,14R,15R)-9-hydroxy-2,6,6,11,15-pentamethyl-14-[(2R,5E)-6-methyl-7-oxohept-5-en-2-yl]-17-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl formate > <ALOGPS_LOGP> 4.97 > <JCHEM_LOGP> 5.234081141666668 > <ALOGPS_LOGS> -5.57 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.528716029373541 > <JCHEM_PKA_STRONGEST_BASIC> -3.0049396087520117 > <JCHEM_POLAR_SURFACE_AREA> 80.67 > <JCHEM_REFRACTIVITY> 142.2062 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.34e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,5S,7R,9S,11R,14R,15R)-9-hydroxy-2,6,6,11,15-pentamethyl-14-[(2R,5E)-6-methyl-7-oxohept-5-en-2-yl]-17-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl formate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0018745 ((+)-(5α,24E)-3β-acetoxyl-7β-hydroxylanosta-8,24-dien-11-oxo- 26-AL)RDKit 3D 82 85 0 0 0 0 0 0 0 0999 V2000 7.5989 -1.9359 -2.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5116 -0.7027 -1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7032 0.0310 -0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6898 1.0829 -0.2105 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3229 -0.2814 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0511 -0.9350 -1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2246 -1.4192 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7072 -0.5534 0.9526 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7984 0.1708 1.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6102 0.3765 0.7776 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6552 1.4828 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1935 1.9701 -0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4463 1.1117 0.6775 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6518 1.7538 2.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9874 0.9001 0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4715 -0.3214 0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6969 -1.4332 0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1678 -2.5538 1.1333 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7054 -1.1799 1.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2498 -0.1814 0.5008 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0465 -0.6009 -0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7886 -0.5882 -0.2675 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5125 -0.8023 -1.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4142 -1.8836 0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8831 -1.9324 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6703 -0.8145 0.3670 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0095 -0.9506 0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0072 -1.0326 0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7714 -0.9903 2.1915 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1062 0.4733 -0.2305 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7606 1.5886 0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5581 0.6803 -1.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6537 0.5821 0.0225 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0954 1.8227 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8025 2.0955 0.1153 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0812 3.0405 -0.6232 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1131 -1.8573 -3.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6595 -2.2206 -2.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1642 -2.7556 -1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6936 -0.3151 -1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2949 0.6273 -0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4503 -0.3601 -1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3483 -1.8453 -1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8523 -2.2167 0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3861 -2.0386 -0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3024 -1.2896 1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7445 -0.4041 1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5095 0.1945 2.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8793 1.2255 1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4929 0.8871 1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2445 2.3380 0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9619 1.2847 -1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 3.0418 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8229 1.9202 -1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4032 2.5882 2.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7749 1.0667 2.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3192 2.2984 2.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3259 -2.0993 1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6539 -0.9221 2.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 -0.0255 -1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7094 -1.6768 -0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9608 -0.4506 -1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4263 -0.9957 -2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8597 -1.6863 -1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0058 0.0440 -2.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3775 -1.9761 1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9541 -2.7330 -0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2769 -2.9253 0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8857 -1.9508 -1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5607 -0.7867 1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0411 -1.1385 0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7349 2.5493 0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8284 1.3245 0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2996 1.6155 1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9282 1.4336 -2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5949 1.1291 -1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6934 -0.2518 -2.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5465 0.7697 1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9639 1.7588 -1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7688 2.6829 -0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 2.5692 1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6611 3.5030 -1.2728 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 2 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 6 16 22 1 0 22 23 1 6 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 26 30 1 0 30 31 1 1 30 32 1 0 30 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 20 10 1 0 33 22 1 0 20 13 1 0 35 15 1 0 1 37 1 0 1 38 1 0 1 39 1 0 3 40 1 0 5 41 1 0 6 42 1 0 6 43 1 0 7 44 1 0 7 45 1 0 8 46 1 1 9 47 1 0 9 48 1 0 9 49 1 0 10 50 1 1 11 51 1 0 11 52 1 0 12 53 1 0 12 54 1 0 14 55 1 0 14 56 1 0 14 57 1 0 19 58 1 0 19 59 1 0 21 60 1 0 21 61 1 0 21 62 1 0 23 63 1 0 23 64 1 0 23 65 1 0 24 66 1 0 24 67 1 0 25 68 1 0 25 69 1 0 26 70 1 1 28 71 1 0 31 72 1 0 31 73 1 0 31 74 1 0 32 75 1 0 32 76 1 0 32 77 1 0 33 78 1 1 34 79 1 0 34 80 1 0 35 81 1 1 36 82 1 0 M END PDB for NP0018745 ((+)-(5α,24E)-3β-acetoxyl-7β-hydroxylanosta-8,24-dien-11-oxo- 26-AL)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 7.599 -1.936 -2.069 0.00 0.00 C+0 HETATM 2 C UNK 0 7.512 -0.703 -1.264 0.00 0.00 C+0 HETATM 3 C UNK 0 8.703 0.031 -0.892 0.00 0.00 C+0 HETATM 4 O UNK 0 8.690 1.083 -0.211 0.00 0.00 O+0 HETATM 5 C UNK 0 6.323 -0.281 -0.888 0.00 0.00 C+0 HETATM 6 C UNK 0 5.051 -0.935 -1.201 0.00 0.00 C+0 HETATM 7 C UNK 0 4.225 -1.419 -0.093 0.00 0.00 C+0 HETATM 8 C UNK 0 3.707 -0.553 0.953 0.00 0.00 C+0 HETATM 9 C UNK 0 4.798 0.171 1.767 0.00 0.00 C+0 HETATM 10 C UNK 0 2.610 0.377 0.778 0.00 0.00 C+0 HETATM 11 C UNK 0 2.655 1.483 -0.196 0.00 0.00 C+0 HETATM 12 C UNK 0 1.194 1.970 -0.315 0.00 0.00 C+0 HETATM 13 C UNK 0 0.446 1.112 0.678 0.00 0.00 C+0 HETATM 14 C UNK 0 0.652 1.754 2.028 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.987 0.900 0.375 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.472 -0.321 0.364 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.697 -1.433 0.980 0.00 0.00 C+0 HETATM 18 O UNK 0 -1.168 -2.554 1.133 0.00 0.00 O+0 HETATM 19 C UNK 0 0.705 -1.180 1.428 0.00 0.00 C+0 HETATM 20 C UNK 0 1.250 -0.181 0.501 0.00 0.00 C+0 HETATM 21 C UNK 0 1.046 -0.601 -0.925 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.789 -0.588 -0.268 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.513 -0.802 -1.738 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.414 -1.884 0.231 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.883 -1.932 -0.212 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.670 -0.815 0.367 0.00 0.00 C+0 HETATM 27 O UNK 0 -7.010 -0.951 0.003 0.00 0.00 O+0 HETATM 28 C UNK 0 -8.007 -1.033 0.959 0.00 0.00 C+0 HETATM 29 O UNK 0 -7.771 -0.990 2.192 0.00 0.00 O+0 HETATM 30 C UNK 0 -5.106 0.473 -0.231 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.761 1.589 0.610 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.558 0.680 -1.635 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.654 0.582 0.023 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.095 1.823 -0.623 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.803 2.095 0.115 0.00 0.00 C+0 HETATM 36 O UNK 0 -1.081 3.041 -0.623 0.00 0.00 O+0 HETATM 37 H UNK 0 7.113 -1.857 -3.058 0.00 0.00 H+0 HETATM 38 H UNK 0 8.659 -2.221 -2.263 0.00 0.00 H+0 HETATM 39 H UNK 0 7.164 -2.756 -1.456 0.00 0.00 H+0 HETATM 40 H UNK 0 9.694 -0.315 -1.202 0.00 0.00 H+0 HETATM 41 H UNK 0 6.295 0.627 -0.306 0.00 0.00 H+0 HETATM 42 H UNK 0 4.450 -0.360 -1.964 0.00 0.00 H+0 HETATM 43 H UNK 0 5.348 -1.845 -1.828 0.00 0.00 H+0 HETATM 44 H UNK 0 4.852 -2.217 0.435 0.00 0.00 H+0 HETATM 45 H UNK 0 3.386 -2.039 -0.487 0.00 0.00 H+0 HETATM 46 H UNK 0 3.302 -1.290 1.742 0.00 0.00 H+0 HETATM 47 H UNK 0 5.745 -0.404 1.767 0.00 0.00 H+0 HETATM 48 H UNK 0 4.510 0.195 2.863 0.00 0.00 H+0 HETATM 49 H UNK 0 4.879 1.226 1.497 0.00 0.00 H+0 HETATM 50 H UNK 0 2.493 0.887 1.792 0.00 0.00 H+0 HETATM 51 H UNK 0 3.244 2.338 0.199 0.00 0.00 H+0 HETATM 52 H UNK 0 2.962 1.285 -1.210 0.00 0.00 H+0 HETATM 53 H UNK 0 1.142 3.042 -0.010 0.00 0.00 H+0 HETATM 54 H UNK 0 0.823 1.920 -1.337 0.00 0.00 H+0 HETATM 55 H UNK 0 1.403 2.588 2.009 0.00 0.00 H+0 HETATM 56 H UNK 0 0.775 1.067 2.861 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.319 2.298 2.239 0.00 0.00 H+0 HETATM 58 H UNK 0 1.326 -2.099 1.362 0.00 0.00 H+0 HETATM 59 H UNK 0 0.654 -0.922 2.483 0.00 0.00 H+0 HETATM 60 H UNK 0 0.255 -0.026 -1.450 0.00 0.00 H+0 HETATM 61 H UNK 0 0.709 -1.677 -0.996 0.00 0.00 H+0 HETATM 62 H UNK 0 1.961 -0.451 -1.565 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.426 -0.996 -2.335 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.860 -1.686 -1.893 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.006 0.044 -2.225 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.377 -1.976 1.334 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.954 -2.733 -0.313 0.00 0.00 H+0 HETATM 68 H UNK 0 -5.277 -2.925 0.124 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.886 -1.951 -1.303 0.00 0.00 H+0 HETATM 70 H UNK 0 -5.561 -0.787 1.462 0.00 0.00 H+0 HETATM 71 H UNK 0 -9.041 -1.139 0.621 0.00 0.00 H+0 HETATM 72 H UNK 0 -5.735 2.549 0.100 0.00 0.00 H+0 HETATM 73 H UNK 0 -6.828 1.325 0.772 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.300 1.615 1.633 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.928 1.434 -2.113 0.00 0.00 H+0 HETATM 76 H UNK 0 -6.595 1.129 -1.594 0.00 0.00 H+0 HETATM 77 H UNK 0 -5.693 -0.252 -2.218 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.547 0.770 1.138 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.964 1.759 -1.708 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.769 2.683 -0.436 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.147 2.569 1.093 0.00 0.00 H+0 HETATM 82 H UNK 0 -1.661 3.503 -1.273 0.00 0.00 H+0 CONECT 1 2 37 38 39 CONECT 2 1 3 5 CONECT 3 2 4 40 CONECT 4 3 CONECT 5 2 6 41 CONECT 6 5 7 42 43 CONECT 7 6 8 44 45 CONECT 8 7 9 10 46 CONECT 9 8 47 48 49 CONECT 10 8 11 20 50 CONECT 11 10 12 51 52 CONECT 12 11 13 53 54 CONECT 13 12 14 15 20 CONECT 14 13 55 56 57 CONECT 15 13 16 35 CONECT 16 15 17 22 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 58 59 CONECT 20 19 21 10 13 CONECT 21 20 60 61 62 CONECT 22 16 23 24 33 CONECT 23 22 63 64 65 CONECT 24 22 25 66 67 CONECT 25 24 26 68 69 CONECT 26 25 27 30 70 CONECT 27 26 28 CONECT 28 27 29 71 CONECT 29 28 CONECT 30 26 31 32 33 CONECT 31 30 72 73 74 CONECT 32 30 75 76 77 CONECT 33 30 34 22 78 CONECT 34 33 35 79 80 CONECT 35 34 36 15 81 CONECT 36 35 82 CONECT 37 1 CONECT 38 1 CONECT 39 1 CONECT 40 3 CONECT 41 5 CONECT 42 6 CONECT 43 6 CONECT 44 7 CONECT 45 7 CONECT 46 8 CONECT 47 9 CONECT 48 9 CONECT 49 9 CONECT 50 10 CONECT 51 11 CONECT 52 11 CONECT 53 12 CONECT 54 12 CONECT 55 14 CONECT 56 14 CONECT 57 14 CONECT 58 19 CONECT 59 19 CONECT 60 21 CONECT 61 21 CONECT 62 21 CONECT 63 23 CONECT 64 23 CONECT 65 23 CONECT 66 24 CONECT 67 24 CONECT 68 25 CONECT 69 25 CONECT 70 26 CONECT 71 28 CONECT 72 31 CONECT 73 31 CONECT 74 31 CONECT 75 32 CONECT 76 32 CONECT 77 32 CONECT 78 33 CONECT 79 34 CONECT 80 34 CONECT 81 35 CONECT 82 36 MASTER 0 0 0 0 0 0 0 0 82 0 170 0 END SMILES for NP0018745 ((+)-(5α,24E)-3β-acetoxyl-7β-hydroxylanosta-8,24-dien-11-oxo- 26-AL)[H]O[C@]1([H])C2=C(C(=O)C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]23C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(\C([H])=O)C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC([H])=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C1([H])[H] INCHI for NP0018745 ((+)-(5α,24E)-3β-acetoxyl-7β-hydroxylanosta-8,24-dien-11-oxo- 26-AL)InChI=1S/C31H46O5/c1-19(17-32)9-8-10-20(2)21-11-14-30(6)27-22(34)15-24-28(3,4)25(36-18-33)12-13-29(24,5)26(27)23(35)16-31(21,30)7/h9,17-18,20-22,24-25,34H,8,10-16H2,1-7H3/b19-9+/t20-,21-,22+,24+,25+,29+,30+,31-/m1/s1 Structure for NP0018745 ((+)-(5α,24E)-3β-acetoxyl-7β-hydroxylanosta-8,24-dien-11-oxo- 26-AL)3D Structure for NP0018745 ((+)-(5α,24E)-3β-acetoxyl-7β-hydroxylanosta-8,24-dien-11-oxo- 26-AL) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C31H46O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 498.7040 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 498.33452 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,5S,7R,9S,11R,14R,15R)-9-hydroxy-2,6,6,11,15-pentamethyl-14-[(2R,5E)-6-methyl-7-oxohept-5-en-2-yl]-17-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl formate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,5S,7R,9S,11R,14R,15R)-9-hydroxy-2,6,6,11,15-pentamethyl-14-[(2R,5E)-6-methyl-7-oxohept-5-en-2-yl]-17-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl formate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H](CC\C=C(/C)C=O)[C@H]1CC[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](OC=O)C(C)(C)[C@@H]1C[C@@H]3O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C31H46O5/c1-19(17-32)9-8-10-20(2)21-11-14-30(6)27-22(34)15-24-28(3,4)25(36-18-33)12-13-29(24,5)26(27)23(35)16-31(21,30)7/h9,17-18,20-22,24-25,34H,8,10-16H2,1-7H3/b19-9+/t20-,21-,22+,24+,25+,29+,30+,31-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | GYBAQGGQWHOTNZ-OUOJQNSSSA-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 | NPA023768 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78442210 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139591020 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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