Showing NP-Card for 15α-hydroxy-3,4-secolanosta-4(28),8,24-triene-3,21-dioic acid (NP0014132)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:23:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:16:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014132 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 15α-hydroxy-3,4-secolanosta-4(28),8,24-triene-3,21-dioic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 15α-hydroxy-3,4-secolanosta-4(28),8,24-triene-3,21-dioic acid is found in Laetiporus sulphureus and Laetiporus sulphureus var. miniatus. Based on a literature review very few articles have been published on (2R)-2-[(1S,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-1-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,9bH-cyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0014132 (15α-hydroxy-3,4-secolanosta-4(28),8,24-triene-3,21-dioic acid)
Mrv1652307042107003D
81 83 0 0 0 0 999 V2000
-5.8521 2.4620 1.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3554 1.9268 0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2942 1.7532 -0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9230 1.6298 0.3248 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3241 2.3943 -0.8850 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8473 2.4734 -0.7151 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2511 1.1934 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9477 0.3013 0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3422 -0.6624 1.3712 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1905 -0.5497 1.3297 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6055 -0.4212 -0.0609 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0209 -1.5026 -0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0278 -0.3169 -0.4267 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8916 -1.5154 -0.3192 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3138 -1.2784 -0.7463 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0542 -0.2346 0.0234 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4366 -0.1696 -0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5283 -0.4164 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3830 -0.7719 1.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8612 -0.3475 -0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9342 -1.9720 1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6602 -3.1648 1.3682 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2699 -1.1416 2.1428 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9244 0.1868 -1.8788 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5485 0.8553 -1.9817 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7381 2.1044 -2.5732 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1748 0.9813 -0.5372 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0592 2.0484 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4459 0.2441 0.1662 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6427 -0.2017 -1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0213 -0.8406 0.9958 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4750 -1.1191 0.8907 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7475 -2.2990 1.8008 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8451 -2.8553 2.4673 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0366 -2.7827 1.9028 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8899 2.7553 1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2466 2.6309 2.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8501 2.1091 -1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7264 0.7527 -0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1833 2.4400 -0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4177 2.1156 1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6956 2.0209 -1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7538 3.4321 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3678 2.7616 -1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6481 3.3032 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5496 -1.7200 1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6694 -0.4319 2.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6111 -1.4703 1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4652 0.2796 2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9737 -1.2671 -1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6488 -1.8638 -1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1800 -2.3736 -0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5732 0.5093 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5388 -2.3760 -0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8533 -2.2536 -0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4145 -1.1337 -1.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5791 0.7442 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2098 -0.6030 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5311 0.0854 -1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3785 -0.8861 1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8611 0.0489 2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8098 -1.7229 1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6398 -0.1692 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8893 0.4189 -1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0744 -1.3314 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9799 -0.1575 2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7421 0.8980 -2.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0174 -0.6394 -2.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1547 0.2314 -2.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2839 1.9713 -3.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3897 1.8587 1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9308 2.3061 -0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4645 3.0092 0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6092 0.0750 -1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4705 -1.3193 -1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7894 0.2060 -1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6760 -0.7952 2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5296 -1.8061 0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7968 -1.4467 -0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1528 -0.2913 1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7849 -2.0891 1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 6 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 3 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
14 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
13 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 1 0 0 0
8 29 1 0 0 0 0
29 30 1 6 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
29 4 1 0 0 0 0
27 7 1 0 0 0 0
27 11 1 0 0 0 0
1 36 1 0 0 0 0
1 37 1 0 0 0 0
3 38 1 0 0 0 0
3 39 1 0 0 0 0
3 40 1 0 0 0 0
4 41 1 1 0 0 0
5 42 1 0 0 0 0
5 43 1 0 0 0 0
6 44 1 0 0 0 0
6 45 1 0 0 0 0
9 46 1 0 0 0 0
9 47 1 0 0 0 0
10 48 1 0 0 0 0
10 49 1 0 0 0 0
12 50 1 0 0 0 0
12 51 1 0 0 0 0
12 52 1 0 0 0 0
13 53 1 1 0 0 0
14 54 1 6 0 0 0
15 55 1 0 0 0 0
15 56 1 0 0 0 0
16 57 1 0 0 0 0
16 58 1 0 0 0 0
17 59 1 0 0 0 0
19 60 1 0 0 0 0
19 61 1 0 0 0 0
19 62 1 0 0 0 0
20 63 1 0 0 0 0
20 64 1 0 0 0 0
20 65 1 0 0 0 0
23 66 1 0 0 0 0
24 67 1 0 0 0 0
24 68 1 0 0 0 0
25 69 1 6 0 0 0
26 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
35 81 1 0 0 0 0
M END
3D MOL for NP0014132 (15α-hydroxy-3,4-secolanosta-4(28),8,24-triene-3,21-dioic acid)
RDKit 3D
81 83 0 0 0 0 0 0 0 0999 V2000
-5.8521 2.4620 1.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3554 1.9268 0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2942 1.7532 -0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9230 1.6298 0.3248 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3241 2.3943 -0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8473 2.4734 -0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2511 1.1934 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9477 0.3013 0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3422 -0.6624 1.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1905 -0.5497 1.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6055 -0.4212 -0.0609 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0209 -1.5026 -0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0278 -0.3169 -0.4267 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8916 -1.5154 -0.3192 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3138 -1.2784 -0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0542 -0.2346 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4366 -0.1696 -0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5283 -0.4164 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3830 -0.7719 1.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8612 -0.3475 -0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9342 -1.9720 1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6602 -3.1648 1.3682 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2699 -1.1416 2.1428 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9244 0.1868 -1.8788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5485 0.8553 -1.9817 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7381 2.1044 -2.5732 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1748 0.9813 -0.5372 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0592 2.0484 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4459 0.2441 0.1662 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6427 -0.2017 -1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0213 -0.8406 0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4750 -1.1191 0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7475 -2.2990 1.8008 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8451 -2.8553 2.4673 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0366 -2.7827 1.9028 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8899 2.7553 1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2466 2.6309 2.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8501 2.1091 -1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7264 0.7527 -0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1833 2.4400 -0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4177 2.1156 1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6956 2.0209 -1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7538 3.4321 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3678 2.7616 -1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6481 3.3032 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5496 -1.7200 1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6694 -0.4319 2.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6111 -1.4703 1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4652 0.2796 2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9737 -1.2671 -1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6488 -1.8638 -1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1800 -2.3736 -0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5732 0.5093 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5388 -2.3760 -0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8533 -2.2536 -0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4145 -1.1337 -1.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5791 0.7442 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2098 -0.6030 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5311 0.0854 -1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3785 -0.8861 1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8611 0.0489 2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8098 -1.7229 1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6398 -0.1692 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8893 0.4189 -1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0744 -1.3314 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9799 -0.1575 2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7421 0.8980 -2.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0174 -0.6394 -2.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1547 0.2314 -2.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2839 1.9713 -3.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3897 1.8587 1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9308 2.3061 -0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4645 3.0092 0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6092 0.0750 -1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4705 -1.3193 -1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7894 0.2060 -1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6760 -0.7952 2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5296 -1.8061 0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7968 -1.4467 -0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1528 -0.2913 1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7849 -2.0891 1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 6
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 2 3
18 19 1 0
18 20 1 0
14 21 1 0
21 22 2 0
21 23 1 0
13 24 1 0
24 25 1 0
25 26 1 0
25 27 1 0
27 28 1 1
8 29 1 0
29 30 1 6
29 31 1 0
31 32 1 0
32 33 1 0
33 34 2 0
33 35 1 0
29 4 1 0
27 7 1 0
27 11 1 0
1 36 1 0
1 37 1 0
3 38 1 0
3 39 1 0
3 40 1 0
4 41 1 1
5 42 1 0
5 43 1 0
6 44 1 0
6 45 1 0
9 46 1 0
9 47 1 0
10 48 1 0
10 49 1 0
12 50 1 0
12 51 1 0
12 52 1 0
13 53 1 1
14 54 1 6
15 55 1 0
15 56 1 0
16 57 1 0
16 58 1 0
17 59 1 0
19 60 1 0
19 61 1 0
19 62 1 0
20 63 1 0
20 64 1 0
20 65 1 0
23 66 1 0
24 67 1 0
24 68 1 0
25 69 1 6
26 70 1 0
28 71 1 0
28 72 1 0
28 73 1 0
30 74 1 0
30 75 1 0
30 76 1 0
31 77 1 0
31 78 1 0
32 79 1 0
32 80 1 0
35 81 1 0
M END
3D SDF for NP0014132 (15α-hydroxy-3,4-secolanosta-4(28),8,24-triene-3,21-dioic acid)
Mrv1652307042107003D
81 83 0 0 0 0 999 V2000
-5.8521 2.4620 1.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3554 1.9268 0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2942 1.7532 -0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9230 1.6298 0.3248 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3241 2.3943 -0.8850 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8473 2.4734 -0.7151 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2511 1.1934 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9477 0.3013 0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3422 -0.6624 1.3712 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1905 -0.5497 1.3297 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6055 -0.4212 -0.0609 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0209 -1.5026 -0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0278 -0.3169 -0.4267 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8916 -1.5154 -0.3192 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3138 -1.2784 -0.7463 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0542 -0.2346 0.0234 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4366 -0.1696 -0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5283 -0.4164 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3830 -0.7719 1.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8612 -0.3475 -0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9342 -1.9720 1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6602 -3.1648 1.3682 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2699 -1.1416 2.1428 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9244 0.1868 -1.8788 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5485 0.8553 -1.9817 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7381 2.1044 -2.5732 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1748 0.9813 -0.5372 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0592 2.0484 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4459 0.2441 0.1662 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6427 -0.2017 -1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0213 -0.8406 0.9958 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4750 -1.1191 0.8907 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7475 -2.2990 1.8008 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8451 -2.8553 2.4673 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0366 -2.7827 1.9028 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8899 2.7553 1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2466 2.6309 2.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8501 2.1091 -1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7264 0.7527 -0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1833 2.4400 -0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4177 2.1156 1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6956 2.0209 -1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7538 3.4321 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3678 2.7616 -1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6481 3.3032 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5496 -1.7200 1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6694 -0.4319 2.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6111 -1.4703 1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4652 0.2796 2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9737 -1.2671 -1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6488 -1.8638 -1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1800 -2.3736 -0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5732 0.5093 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5388 -2.3760 -0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8533 -2.2536 -0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4145 -1.1337 -1.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5791 0.7442 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2098 -0.6030 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5311 0.0854 -1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3785 -0.8861 1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8611 0.0489 2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8098 -1.7229 1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6398 -0.1692 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8893 0.4189 -1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0744 -1.3314 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9799 -0.1575 2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7421 0.8980 -2.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0174 -0.6394 -2.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1547 0.2314 -2.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2839 1.9713 -3.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3897 1.8587 1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9308 2.3061 -0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4645 3.0092 0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6092 0.0750 -1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4705 -1.3193 -1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7894 0.2060 -1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6760 -0.7952 2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5296 -1.8061 0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7968 -1.4467 -0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1528 -0.2913 1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7849 -2.0891 1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 6 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 3 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
14 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
13 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 1 0 0 0
8 29 1 0 0 0 0
29 30 1 6 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
29 4 1 0 0 0 0
27 7 1 0 0 0 0
27 11 1 0 0 0 0
1 36 1 0 0 0 0
1 37 1 0 0 0 0
3 38 1 0 0 0 0
3 39 1 0 0 0 0
3 40 1 0 0 0 0
4 41 1 1 0 0 0
5 42 1 0 0 0 0
5 43 1 0 0 0 0
6 44 1 0 0 0 0
6 45 1 0 0 0 0
9 46 1 0 0 0 0
9 47 1 0 0 0 0
10 48 1 0 0 0 0
10 49 1 0 0 0 0
12 50 1 0 0 0 0
12 51 1 0 0 0 0
12 52 1 0 0 0 0
13 53 1 1 0 0 0
14 54 1 6 0 0 0
15 55 1 0 0 0 0
15 56 1 0 0 0 0
16 57 1 0 0 0 0
16 58 1 0 0 0 0
17 59 1 0 0 0 0
19 60 1 0 0 0 0
19 61 1 0 0 0 0
19 62 1 0 0 0 0
20 63 1 0 0 0 0
20 64 1 0 0 0 0
20 65 1 0 0 0 0
23 66 1 0 0 0 0
24 67 1 0 0 0 0
24 68 1 0 0 0 0
25 69 1 6 0 0 0
26 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
35 81 1 0 0 0 0
M END
> <DATABASE_ID>
NP0014132
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@@]1(C2=C(C([H])([H])C([H])([H])[C@@]1([H])C(=C([H])[H])C([H])([H])[H])[C@]1(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])([C@]([H])(C(=O)O[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C30H46O5/c1-18(2)9-8-10-20(27(34)35)24-17-25(31)30(7)23-12-11-21(19(3)4)28(5,15-14-26(32)33)22(23)13-16-29(24,30)6/h9,20-21,24-25,31H,3,8,10-17H2,1-2,4-7H3,(H,32,33)(H,34,35)/t20-,21+,24-,25+,28+,29-,30-/m1/s1
> <INCHI_KEY>
HPGYGBFTSAORFN-GPTCQRHWSA-N
> <FORMULA>
C30H46O5
> <MOLECULAR_WEIGHT>
486.693
> <EXACT_MASS>
486.334524581
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
81
> <JCHEM_AVERAGE_POLARIZABILITY>
57.421922294531306
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-[(1S,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-1-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,9bH-cyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid
> <ALOGPS_LOGP>
4.97
> <JCHEM_LOGP>
5.582757809666667
> <ALOGPS_LOGS>
-4.95
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
5.098033458344129
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.495009441477663
> <JCHEM_PKA_STRONGEST_BASIC>
-0.4388562897396616
> <JCHEM_POLAR_SURFACE_AREA>
94.83
> <JCHEM_REFRACTIVITY>
139.607
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.42e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(1S,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-1-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,4H,5H,7H,8H,9H-cyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0014132 (15α-hydroxy-3,4-secolanosta-4(28),8,24-triene-3,21-dioic acid)
RDKit 3D
81 83 0 0 0 0 0 0 0 0999 V2000
-5.8521 2.4620 1.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3554 1.9268 0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2942 1.7532 -0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9230 1.6298 0.3248 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3241 2.3943 -0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8473 2.4734 -0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2511 1.1934 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9477 0.3013 0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3422 -0.6624 1.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1905 -0.5497 1.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6055 -0.4212 -0.0609 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0209 -1.5026 -0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0278 -0.3169 -0.4267 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8916 -1.5154 -0.3192 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3138 -1.2784 -0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0542 -0.2346 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4366 -0.1696 -0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5283 -0.4164 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3830 -0.7719 1.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8612 -0.3475 -0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9342 -1.9720 1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6602 -3.1648 1.3682 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2699 -1.1416 2.1428 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9244 0.1868 -1.8788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5485 0.8553 -1.9817 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7381 2.1044 -2.5732 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1748 0.9813 -0.5372 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0592 2.0484 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4459 0.2441 0.1662 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6427 -0.2017 -1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0213 -0.8406 0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4750 -1.1191 0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7475 -2.2990 1.8008 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8451 -2.8553 2.4673 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0366 -2.7827 1.9028 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8899 2.7553 1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2466 2.6309 2.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8501 2.1091 -1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7264 0.7527 -0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1833 2.4400 -0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4177 2.1156 1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6956 2.0209 -1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7538 3.4321 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3678 2.7616 -1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6481 3.3032 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5496 -1.7200 1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6694 -0.4319 2.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6111 -1.4703 1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4652 0.2796 2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9737 -1.2671 -1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6488 -1.8638 -1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1800 -2.3736 -0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5732 0.5093 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5388 -2.3760 -0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8533 -2.2536 -0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4145 -1.1337 -1.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5791 0.7442 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2098 -0.6030 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5311 0.0854 -1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3785 -0.8861 1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8611 0.0489 2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8098 -1.7229 1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6398 -0.1692 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8893 0.4189 -1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0744 -1.3314 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9799 -0.1575 2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7421 0.8980 -2.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0174 -0.6394 -2.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1547 0.2314 -2.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2839 1.9713 -3.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3897 1.8587 1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9308 2.3061 -0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4645 3.0092 0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6092 0.0750 -1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4705 -1.3193 -1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7894 0.2060 -1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6760 -0.7952 2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5296 -1.8061 0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7968 -1.4467 -0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1528 -0.2913 1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7849 -2.0891 1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 6
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 2 3
18 19 1 0
18 20 1 0
14 21 1 0
21 22 2 0
21 23 1 0
13 24 1 0
24 25 1 0
25 26 1 0
25 27 1 0
27 28 1 1
8 29 1 0
29 30 1 6
29 31 1 0
31 32 1 0
32 33 1 0
33 34 2 0
33 35 1 0
29 4 1 0
27 7 1 0
27 11 1 0
1 36 1 0
1 37 1 0
3 38 1 0
3 39 1 0
3 40 1 0
4 41 1 1
5 42 1 0
5 43 1 0
6 44 1 0
6 45 1 0
9 46 1 0
9 47 1 0
10 48 1 0
10 49 1 0
12 50 1 0
12 51 1 0
12 52 1 0
13 53 1 1
14 54 1 6
15 55 1 0
15 56 1 0
16 57 1 0
16 58 1 0
17 59 1 0
19 60 1 0
19 61 1 0
19 62 1 0
20 63 1 0
20 64 1 0
20 65 1 0
23 66 1 0
24 67 1 0
24 68 1 0
25 69 1 6
26 70 1 0
28 71 1 0
28 72 1 0
28 73 1 0
30 74 1 0
30 75 1 0
30 76 1 0
31 77 1 0
31 78 1 0
32 79 1 0
32 80 1 0
35 81 1 0
M END
PDB for NP0014132 (15α-hydroxy-3,4-secolanosta-4(28),8,24-triene-3,21-dioic acid)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 -5.852 2.462 1.501 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.355 1.927 0.381 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.294 1.753 -0.757 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.923 1.630 0.325 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.324 2.394 -0.885 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.847 2.473 -0.715 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.251 1.193 -0.247 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.948 0.301 0.405 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.342 -0.662 1.371 0.00 0.00 C+0 HETATM 10 C UNK 0 0.191 -0.550 1.330 0.00 0.00 C+0 HETATM 11 C UNK 0 0.606 -0.421 -0.061 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.021 -1.503 -0.894 0.00 0.00 C+0 HETATM 13 C UNK 0 2.028 -0.317 -0.427 0.00 0.00 C+0 HETATM 14 C UNK 0 2.892 -1.515 -0.319 0.00 0.00 C+0 HETATM 15 C UNK 0 4.314 -1.278 -0.746 0.00 0.00 C+0 HETATM 16 C UNK 0 5.054 -0.235 0.023 0.00 0.00 C+0 HETATM 17 C UNK 0 6.437 -0.170 -0.593 0.00 0.00 C+0 HETATM 18 C UNK 0 7.528 -0.416 0.107 0.00 0.00 C+0 HETATM 19 C UNK 0 7.383 -0.772 1.559 0.00 0.00 C+0 HETATM 20 C UNK 0 8.861 -0.348 -0.512 0.00 0.00 C+0 HETATM 21 C UNK 0 2.934 -1.972 1.085 0.00 0.00 C+0 HETATM 22 O UNK 0 2.660 -3.165 1.368 0.00 0.00 O+0 HETATM 23 O UNK 0 3.270 -1.142 2.143 0.00 0.00 O+0 HETATM 24 C UNK 0 1.924 0.187 -1.879 0.00 0.00 C+0 HETATM 25 C UNK 0 0.549 0.855 -1.982 0.00 0.00 C+0 HETATM 26 O UNK 0 0.738 2.104 -2.573 0.00 0.00 O+0 HETATM 27 C UNK 0 0.175 0.981 -0.537 0.00 0.00 C+0 HETATM 28 C UNK 0 1.059 2.048 0.057 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.446 0.244 0.166 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.643 -0.202 -1.296 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.021 -0.841 0.996 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.475 -1.119 0.891 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.747 -2.299 1.801 0.00 0.00 C+0 HETATM 34 O UNK 0 -4.845 -2.855 2.467 0.00 0.00 O+0 HETATM 35 O UNK 0 -7.037 -2.783 1.903 0.00 0.00 O+0 HETATM 36 H UNK 0 -6.890 2.755 1.576 0.00 0.00 H+0 HETATM 37 H UNK 0 -5.247 2.631 2.391 0.00 0.00 H+0 HETATM 38 H UNK 0 -5.850 2.109 -1.715 0.00 0.00 H+0 HETATM 39 H UNK 0 -6.726 0.753 -0.832 0.00 0.00 H+0 HETATM 40 H UNK 0 -7.183 2.440 -0.615 0.00 0.00 H+0 HETATM 41 H UNK 0 -3.418 2.116 1.196 0.00 0.00 H+0 HETATM 42 H UNK 0 -3.696 2.021 -1.834 0.00 0.00 H+0 HETATM 43 H UNK 0 -3.754 3.432 -0.767 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.368 2.762 -1.693 0.00 0.00 H+0 HETATM 45 H UNK 0 -1.648 3.303 0.026 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.550 -1.720 1.123 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.669 -0.432 2.408 0.00 0.00 H+0 HETATM 48 H UNK 0 0.611 -1.470 1.783 0.00 0.00 H+0 HETATM 49 H UNK 0 0.465 0.280 2.007 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.974 -1.267 -1.356 0.00 0.00 H+0 HETATM 51 H UNK 0 0.649 -1.864 -1.703 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.180 -2.374 -0.226 0.00 0.00 H+0 HETATM 53 H UNK 0 2.573 0.509 0.121 0.00 0.00 H+0 HETATM 54 H UNK 0 2.539 -2.376 -0.935 0.00 0.00 H+0 HETATM 55 H UNK 0 4.853 -2.254 -0.551 0.00 0.00 H+0 HETATM 56 H UNK 0 4.415 -1.134 -1.843 0.00 0.00 H+0 HETATM 57 H UNK 0 4.579 0.744 -0.039 0.00 0.00 H+0 HETATM 58 H UNK 0 5.210 -0.603 1.068 0.00 0.00 H+0 HETATM 59 H UNK 0 6.531 0.085 -1.632 0.00 0.00 H+0 HETATM 60 H UNK 0 8.379 -0.886 1.999 0.00 0.00 H+0 HETATM 61 H UNK 0 6.861 0.049 2.076 0.00 0.00 H+0 HETATM 62 H UNK 0 6.810 -1.723 1.680 0.00 0.00 H+0 HETATM 63 H UNK 0 9.640 -0.169 0.272 0.00 0.00 H+0 HETATM 64 H UNK 0 8.889 0.419 -1.307 0.00 0.00 H+0 HETATM 65 H UNK 0 9.074 -1.331 -0.999 0.00 0.00 H+0 HETATM 66 H UNK 0 2.980 -0.158 2.160 0.00 0.00 H+0 HETATM 67 H UNK 0 2.742 0.898 -2.090 0.00 0.00 H+0 HETATM 68 H UNK 0 2.017 -0.639 -2.593 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.155 0.231 -2.566 0.00 0.00 H+0 HETATM 70 H UNK 0 1.284 1.971 -3.401 0.00 0.00 H+0 HETATM 71 H UNK 0 1.390 1.859 1.073 0.00 0.00 H+0 HETATM 72 H UNK 0 1.931 2.306 -0.579 0.00 0.00 H+0 HETATM 73 H UNK 0 0.465 3.009 0.107 0.00 0.00 H+0 HETATM 74 H UNK 0 -4.609 0.075 -1.703 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.470 -1.319 -1.311 0.00 0.00 H+0 HETATM 76 H UNK 0 -2.789 0.206 -1.877 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.676 -0.795 2.064 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.530 -1.806 0.636 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.797 -1.447 -0.117 0.00 0.00 H+0 HETATM 80 H UNK 0 -6.153 -0.291 1.188 0.00 0.00 H+0 HETATM 81 H UNK 0 -7.785 -2.089 1.874 0.00 0.00 H+0 CONECT 1 2 36 37 CONECT 2 1 3 4 CONECT 3 2 38 39 40 CONECT 4 2 5 29 41 CONECT 5 4 6 42 43 CONECT 6 5 7 44 45 CONECT 7 6 8 27 CONECT 8 7 9 29 CONECT 9 8 10 46 47 CONECT 10 9 11 48 49 CONECT 11 10 12 13 27 CONECT 12 11 50 51 52 CONECT 13 11 14 24 53 CONECT 14 13 15 21 54 CONECT 15 14 16 55 56 CONECT 16 15 17 57 58 CONECT 17 16 18 59 CONECT 18 17 19 20 CONECT 19 18 60 61 62 CONECT 20 18 63 64 65 CONECT 21 14 22 23 CONECT 22 21 CONECT 23 21 66 CONECT 24 13 25 67 68 CONECT 25 24 26 27 69 CONECT 26 25 70 CONECT 27 25 28 7 11 CONECT 28 27 71 72 73 CONECT 29 8 30 31 4 CONECT 30 29 74 75 76 CONECT 31 29 32 77 78 CONECT 32 31 33 79 80 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 81 CONECT 36 1 CONECT 37 1 CONECT 38 3 CONECT 39 3 CONECT 40 3 CONECT 41 4 CONECT 42 5 CONECT 43 5 CONECT 44 6 CONECT 45 6 CONECT 46 9 CONECT 47 9 CONECT 48 10 CONECT 49 10 CONECT 50 12 CONECT 51 12 CONECT 52 12 CONECT 53 13 CONECT 54 14 CONECT 55 15 CONECT 56 15 CONECT 57 16 CONECT 58 16 CONECT 59 17 CONECT 60 19 CONECT 61 19 CONECT 62 19 CONECT 63 20 CONECT 64 20 CONECT 65 20 CONECT 66 23 CONECT 67 24 CONECT 68 24 CONECT 69 25 CONECT 70 26 CONECT 71 28 CONECT 72 28 CONECT 73 28 CONECT 74 30 CONECT 75 30 CONECT 76 30 CONECT 77 31 CONECT 78 31 CONECT 79 32 CONECT 80 32 CONECT 81 35 MASTER 0 0 0 0 0 0 0 0 81 0 166 0 END SMILES for NP0014132 (15α-hydroxy-3,4-secolanosta-4(28),8,24-triene-3,21-dioic acid)[H]OC(=O)C([H])([H])C([H])([H])[C@@]1(C2=C(C([H])([H])C([H])([H])[C@@]1([H])C(=C([H])[H])C([H])([H])[H])[C@]1(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])([C@]([H])(C(=O)O[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H] INCHI for NP0014132 (15α-hydroxy-3,4-secolanosta-4(28),8,24-triene-3,21-dioic acid)InChI=1S/C30H46O5/c1-18(2)9-8-10-20(27(34)35)24-17-25(31)30(7)23-12-11-21(19(3)4)28(5,15-14-26(32)33)22(23)13-16-29(24,30)6/h9,20-21,24-25,31H,3,8,10-17H2,1-2,4-7H3,(H,32,33)(H,34,35)/t20-,21+,24-,25+,28+,29-,30-/m1/s1 3D Structure for NP0014132 (15α-hydroxy-3,4-secolanosta-4(28),8,24-triene-3,21-dioic acid) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C30H46O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 486.6930 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 486.33452 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-2-[(1S,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-1-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,9bH-cyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2-[(1S,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-1-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,4H,5H,7H,8H,9H-cyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)=CCC[C@H]([C@H]1C[C@H](O)[C@@]2(C)C3=C(CC[C@]12C)[C@@](C)(CCC(O)=O)[C@@H](CC3)C(C)=C)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C30H46O5/c1-18(2)9-8-10-20(27(34)35)24-17-25(31)30(7)23-12-11-21(19(3)4)28(5,15-14-26(32)33)22(23)13-16-29(24,30)6/h9,20-21,24-25,31H,3,8,10-17H2,1-2,4-7H3,(H,32,33)(H,34,35)/t20-,21+,24-,25+,28+,29-,30-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HPGYGBFTSAORFN-GPTCQRHWSA-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 | NPA016524 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78441402 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139587695 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
