Showing NP-Card for 3-Oxopomolic acid (NP0137830)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-05-31 16:35:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-12 20:41:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0137830 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3-Oxopomolic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Pomonic acid is also known as pomonate. Based on a literature review very few articles have been published on Pomonic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0137830 (3-Oxopomolic acid)
NP0073143
Mrv2104 05272322323D
80 84 0 0 0 0 999 V2000
6.2762 -1.4029 1.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2967 -1.2403 0.3278 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8553 -0.1978 -0.6665 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1395 1.1482 -0.6023 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6170 1.0379 -0.8983 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4651 1.2413 -2.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1910 2.2851 -2.9869 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7483 0.1542 -3.1572 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9018 2.2040 -0.1731 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3839 2.1747 -0.3511 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6942 0.8560 0.1021 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7287 0.8277 1.6563 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4898 -0.3686 -0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8579 -1.4685 -0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6233 -1.6874 -0.9217 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4432 -0.6189 -0.1733 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0213 -0.8200 -0.2781 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5283 -0.9724 -1.7338 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3841 -2.1597 0.4546 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7287 -2.1768 1.1755 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7204 -1.2143 0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8338 -1.6022 0.2182 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3046 0.2610 0.5181 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8208 0.9093 1.8213 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0259 0.9513 -0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7378 0.3609 0.4655 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2300 1.7283 -0.0260 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7349 1.8810 0.2438 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8516 0.8128 -0.4551 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8646 1.1222 -1.9835 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0363 -0.3429 -0.4557 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8253 -0.9363 0.7757 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1734 -2.2145 1.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8689 0.0206 1.8373 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2567 -1.7295 1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4222 -0.4600 2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9319 -2.1563 2.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2937 -2.1998 -0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7661 -0.6012 -1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9301 -0.0439 -0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6188 1.8371 -1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3135 1.5816 0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6273 0.4711 -4.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1396 2.2067 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2737 3.1658 -0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9565 3.0250 0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1889 2.3801 -1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2530 -0.0616 2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2537 1.7096 2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7434 0.8412 2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4428 -2.3004 -1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8906 -1.7269 -1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8376 -2.6769 -0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2457 -0.7951 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9213 -1.6674 -2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5714 -0.0268 -2.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5407 -1.3884 -1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3533 -2.9916 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6253 -2.4107 1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1477 -3.1889 1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6007 -1.9050 2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9083 0.8017 1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5877 1.9784 1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3808 0.4374 2.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1140 0.8411 -0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8228 2.0269 -0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7489 0.5298 -1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3989 0.2815 1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7478 2.5318 0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4405 1.8810 -1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6180 1.8329 1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4220 2.8892 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0797 0.5889 -2.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7281 2.1917 -2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8053 0.8657 -2.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2770 -1.0594 -1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0895 -2.9910 0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7471 -2.6275 2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1788 -2.0075 1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1368 -0.4329 2.6546 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 6 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
5 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 1 0 0 0
11 13 1 0 0 0 0
13 14 2 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 1 6 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 6 0 0 0
13 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 1 0 0 0
32 2 1 0 0 0 0
31 5 1 0 0 0 0
29 11 1 0 0 0 0
29 16 1 0 0 0 0
26 17 1 0 0 0 0
1 35 1 0 0 0 0
1 36 1 0 0 0 0
1 37 1 0 0 0 0
2 38 1 6 0 0 0
3 39 1 0 0 0 0
3 40 1 0 0 0 0
4 41 1 0 0 0 0
4 42 1 0 0 0 0
8 43 1 0 0 0 0
9 44 1 0 0 0 0
9 45 1 0 0 0 0
10 46 1 0 0 0 0
10 47 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
12 50 1 0 0 0 0
14 51 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
16 54 1 1 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
19 58 1 0 0 0 0
19 59 1 0 0 0 0
20 60 1 0 0 0 0
20 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 68 1 1 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
31 76 1 6 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
34 80 1 0 0 0 0
M END
3D SDF for NP0137830 (3-Oxopomolic acid)
NP0073143
Mrv2104 05272322323D
80 84 0 0 0 0 999 V2000
6.2762 -1.4029 1.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2967 -1.2403 0.3278 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8553 -0.1978 -0.6665 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1395 1.1482 -0.6023 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6170 1.0379 -0.8983 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4651 1.2413 -2.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1910 2.2851 -2.9869 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7483 0.1542 -3.1572 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9018 2.2040 -0.1731 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3839 2.1747 -0.3511 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6942 0.8560 0.1021 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7287 0.8277 1.6563 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4898 -0.3686 -0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8579 -1.4685 -0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6233 -1.6874 -0.9217 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4432 -0.6189 -0.1733 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0213 -0.8200 -0.2781 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5283 -0.9724 -1.7338 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3841 -2.1597 0.4546 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7287 -2.1768 1.1755 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7204 -1.2143 0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8338 -1.6022 0.2182 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3046 0.2610 0.5181 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8208 0.9093 1.8213 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0259 0.9513 -0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7378 0.3609 0.4655 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2300 1.7283 -0.0260 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7349 1.8810 0.2438 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8516 0.8128 -0.4551 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8646 1.1222 -1.9835 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0363 -0.3429 -0.4557 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8253 -0.9363 0.7757 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1734 -2.2145 1.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8689 0.0206 1.8373 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2567 -1.7295 1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4222 -0.4600 2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9319 -2.1563 2.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2937 -2.1998 -0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7661 -0.6012 -1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9301 -0.0439 -0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6188 1.8371 -1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3135 1.5816 0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6273 0.4711 -4.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1396 2.2067 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2737 3.1658 -0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9565 3.0250 0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1889 2.3801 -1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2530 -0.0616 2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2537 1.7096 2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7434 0.8412 2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4428 -2.3004 -1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8906 -1.7269 -1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8376 -2.6769 -0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2457 -0.7951 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9213 -1.6674 -2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5714 -0.0268 -2.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5407 -1.3884 -1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3533 -2.9916 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6253 -2.4107 1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1477 -3.1889 1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6007 -1.9050 2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9083 0.8017 1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5877 1.9784 1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3808 0.4374 2.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1140 0.8411 -0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8228 2.0269 -0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7489 0.5298 -1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3989 0.2815 1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7478 2.5318 0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4405 1.8810 -1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6180 1.8329 1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4220 2.8892 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0797 0.5889 -2.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7281 2.1917 -2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8053 0.8657 -2.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2770 -1.0594 -1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0895 -2.9910 0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7471 -2.6275 2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1788 -2.0075 1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1368 -0.4329 2.6546 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 6 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
5 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 1 0 0 0
11 13 1 0 0 0 0
13 14 2 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 1 6 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 6 0 0 0
13 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 1 0 0 0
32 2 1 0 0 0 0
31 5 1 0 0 0 0
29 11 1 0 0 0 0
29 16 1 0 0 0 0
26 17 1 0 0 0 0
1 35 1 0 0 0 0
1 36 1 0 0 0 0
1 37 1 0 0 0 0
2 38 1 6 0 0 0
3 39 1 0 0 0 0
3 40 1 0 0 0 0
4 41 1 0 0 0 0
4 42 1 0 0 0 0
8 43 1 0 0 0 0
9 44 1 0 0 0 0
9 45 1 0 0 0 0
10 46 1 0 0 0 0
10 47 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
12 50 1 0 0 0 0
14 51 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
16 54 1 1 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
19 58 1 0 0 0 0
19 59 1 0 0 0 0
20 60 1 0 0 0 0
20 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 68 1 1 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
31 76 1 6 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
34 80 1 0 0 0 0
M END
> <DATABASE_ID>
NP0137830
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]12C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@](O[H])(C([H])([H])[H])[C@@]1([H])C1=C([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H]
> <INCHI_IDENTIFIER>
InChI=1/C30H46O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-21,23,34H,9-17H2,1-7H3,(H,32,33)/t18-,20+,21-,23-,26+,27-,28-,29-,30+/s2
> <INCHI_KEY>
KQTSQSVDAUIWJH-HPGWEVOSNA-N
> <FORMULA>
C30H46O4
> <MOLECULAR_WEIGHT>
470.694
> <EXACT_MASS>
470.339609961
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
80
> <JCHEM_AVERAGE_POLARIZABILITY>
54.63489862848156
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2R,4aS,6aS,6bR,8aR,12aR,12bR,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
> <JCHEM_LOGP>
5.908079620333333
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.485549839360083
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.64341737698912
> <JCHEM_PKA_STRONGEST_BASIC>
-3.036274620861472
> <JCHEM_POLAR_SURFACE_AREA>
74.6
> <JCHEM_REFRACTIVITY>
134.4808
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4aS,6aS,6bR,8aR,12aR,12bR,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-2H-picene-4a-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0137830 (3-Oxopomolic acid)HEADER PROTEIN 27-MAY-23 NONE TITLE NULL COMPND MOLECULE: NP0073143 SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 27-MAY-23 0 HETATM 1 C UNK 0 6.276 -1.403 1.500 0.00 0.00 C+0 HETATM 2 C UNK 0 5.297 -1.240 0.328 0.00 0.00 C+0 HETATM 3 C UNK 0 5.855 -0.198 -0.667 0.00 0.00 C+0 HETATM 4 C UNK 0 5.139 1.148 -0.602 0.00 0.00 C+0 HETATM 5 C UNK 0 3.617 1.038 -0.898 0.00 0.00 C+0 HETATM 6 C UNK 0 3.465 1.241 -2.414 0.00 0.00 C+0 HETATM 7 O UNK 0 3.191 2.285 -2.987 0.00 0.00 O+0 HETATM 8 O UNK 0 3.748 0.154 -3.157 0.00 0.00 O+0 HETATM 9 C UNK 0 2.902 2.204 -0.173 0.00 0.00 C+0 HETATM 10 C UNK 0 1.384 2.175 -0.351 0.00 0.00 C+0 HETATM 11 C UNK 0 0.694 0.856 0.102 0.00 0.00 C+0 HETATM 12 C UNK 0 0.729 0.828 1.656 0.00 0.00 C+0 HETATM 13 C UNK 0 1.490 -0.369 -0.400 0.00 0.00 C+0 HETATM 14 C UNK 0 0.858 -1.468 -0.865 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.623 -1.687 -0.922 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.443 -0.619 -0.173 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.021 -0.820 -0.278 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.528 -0.972 -1.734 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.384 -2.160 0.455 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.729 -2.177 1.176 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.720 -1.214 0.573 0.00 0.00 C+0 HETATM 22 O UNK 0 -6.834 -1.602 0.218 0.00 0.00 O+0 HETATM 23 C UNK 0 -5.305 0.261 0.518 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.821 0.909 1.821 0.00 0.00 C+0 HETATM 25 C UNK 0 -6.026 0.951 -0.656 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.738 0.361 0.466 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.230 1.728 -0.026 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.735 1.881 0.244 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.852 0.813 -0.455 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.865 1.122 -1.984 0.00 0.00 C+0 HETATM 31 C UNK 0 3.036 -0.343 -0.456 0.00 0.00 C+0 HETATM 32 C UNK 0 3.825 -0.936 0.776 0.00 0.00 C+0 HETATM 33 C UNK 0 3.173 -2.215 1.331 0.00 0.00 C+0 HETATM 34 O UNK 0 3.869 0.021 1.837 0.00 0.00 O+0 HETATM 35 H UNK 0 7.257 -1.730 1.135 0.00 0.00 H+0 HETATM 36 H UNK 0 6.422 -0.460 2.038 0.00 0.00 H+0 HETATM 37 H UNK 0 5.932 -2.156 2.214 0.00 0.00 H+0 HETATM 38 H UNK 0 5.294 -2.200 -0.209 0.00 0.00 H+0 HETATM 39 H UNK 0 5.766 -0.601 -1.683 0.00 0.00 H+0 HETATM 40 H UNK 0 6.930 -0.044 -0.511 0.00 0.00 H+0 HETATM 41 H UNK 0 5.619 1.837 -1.310 0.00 0.00 H+0 HETATM 42 H UNK 0 5.314 1.582 0.391 0.00 0.00 H+0 HETATM 43 H UNK 0 3.627 0.471 -4.077 0.00 0.00 H+0 HETATM 44 H UNK 0 3.140 2.207 0.896 0.00 0.00 H+0 HETATM 45 H UNK 0 3.274 3.166 -0.552 0.00 0.00 H+0 HETATM 46 H UNK 0 0.957 3.025 0.196 0.00 0.00 H+0 HETATM 47 H UNK 0 1.189 2.380 -1.405 0.00 0.00 H+0 HETATM 48 H UNK 0 0.253 -0.062 2.078 0.00 0.00 H+0 HETATM 49 H UNK 0 0.254 1.710 2.095 0.00 0.00 H+0 HETATM 50 H UNK 0 1.743 0.841 2.049 0.00 0.00 H+0 HETATM 51 H UNK 0 1.443 -2.300 -1.255 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.891 -1.727 -1.982 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.838 -2.677 -0.502 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.246 -0.795 0.892 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.921 -1.667 -2.318 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.571 -0.027 -2.274 0.00 0.00 H+0 HETATM 57 H UNK 0 -4.541 -1.388 -1.768 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.353 -2.992 -0.262 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.625 -2.411 1.207 0.00 0.00 H+0 HETATM 60 H UNK 0 -5.148 -3.189 1.159 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.601 -1.905 2.230 0.00 0.00 H+0 HETATM 62 H UNK 0 -6.908 0.802 1.913 0.00 0.00 H+0 HETATM 63 H UNK 0 -5.588 1.978 1.859 0.00 0.00 H+0 HETATM 64 H UNK 0 -5.381 0.437 2.707 0.00 0.00 H+0 HETATM 65 H UNK 0 -7.114 0.841 -0.570 0.00 0.00 H+0 HETATM 66 H UNK 0 -5.823 2.027 -0.683 0.00 0.00 H+0 HETATM 67 H UNK 0 -5.749 0.530 -1.624 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.399 0.282 1.512 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.748 2.532 0.511 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.441 1.881 -1.089 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.618 1.833 1.330 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.422 2.889 -0.053 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.080 0.589 -2.528 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.728 2.192 -2.178 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.805 0.866 -2.462 0.00 0.00 H+0 HETATM 76 H UNK 0 3.277 -1.059 -1.256 0.00 0.00 H+0 HETATM 77 H UNK 0 3.090 -2.991 0.564 0.00 0.00 H+0 HETATM 78 H UNK 0 3.747 -2.628 2.167 0.00 0.00 H+0 HETATM 79 H UNK 0 2.179 -2.007 1.740 0.00 0.00 H+0 HETATM 80 H UNK 0 4.137 -0.433 2.655 0.00 0.00 H+0 CONECT 1 2 35 36 37 CONECT 2 1 3 32 38 CONECT 3 2 4 39 40 CONECT 4 3 5 41 42 CONECT 5 4 6 9 31 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 43 CONECT 9 5 10 44 45 CONECT 10 9 11 46 47 CONECT 11 10 12 13 29 CONECT 12 11 48 49 50 CONECT 13 11 14 31 CONECT 14 13 15 51 CONECT 15 14 16 52 53 CONECT 16 15 17 29 54 CONECT 17 16 18 19 26 CONECT 18 17 55 56 57 CONECT 19 17 20 58 59 CONECT 20 19 21 60 61 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 25 26 CONECT 24 23 62 63 64 CONECT 25 23 65 66 67 CONECT 26 23 27 17 68 CONECT 27 26 28 69 70 CONECT 28 27 29 71 72 CONECT 29 28 30 11 16 CONECT 30 29 73 74 75 CONECT 31 13 32 5 76 CONECT 32 31 33 34 2 CONECT 33 32 77 78 79 CONECT 34 32 80 CONECT 35 1 CONECT 36 1 CONECT 37 1 CONECT 38 2 CONECT 39 3 CONECT 40 3 CONECT 41 4 CONECT 42 4 CONECT 43 8 CONECT 44 9 CONECT 45 9 CONECT 46 10 CONECT 47 10 CONECT 48 12 CONECT 49 12 CONECT 50 12 CONECT 51 14 CONECT 52 15 CONECT 53 15 CONECT 54 16 CONECT 55 18 CONECT 56 18 CONECT 57 18 CONECT 58 19 CONECT 59 19 CONECT 60 20 CONECT 61 20 CONECT 62 24 CONECT 63 24 CONECT 64 24 CONECT 65 25 CONECT 66 25 CONECT 67 25 CONECT 68 26 CONECT 69 27 CONECT 70 27 CONECT 71 28 CONECT 72 28 CONECT 73 30 CONECT 74 30 CONECT 75 30 CONECT 76 31 CONECT 77 33 CONECT 78 33 CONECT 79 33 CONECT 80 34 MASTER 0 0 0 0 0 0 0 0 80 0 168 0 END SMILES for NP0137830 (3-Oxopomolic acid)[H]OC(=O)[C@]12C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@](O[H])(C([H])([H])[H])[C@@]1([H])C1=C([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H] INCHI for NP0137830 (3-Oxopomolic acid)InChI=1/C30H46O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-21,23,34H,9-17H2,1-7H3,(H,32,33)/t18-,20+,21-,23-,26+,27-,28-,29-,30+/s2 3D Structure for NP0137830 (3-Oxopomolic acid) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C30H46O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 470.6940 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 470.33961 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2R,4aS,6aS,6bR,8aR,12aR,12bR,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2R,4aS,6aS,6bR,8aR,12aR,12bR,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-2H-picene-4a-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 13849-90-6 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@]12C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@](O[H])(C([H])([H])[H])[C@@]1([H])C1=C([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C30H46O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-21,23,34H,9-17H2,1-7H3,(H,32,33)/t18-,20+,21-,23-,26+,27-,28-,29-,30+/s2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KQTSQSVDAUIWJH-HPGWEVOSNA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic homopolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00033322 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
